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Home> Hot Product Listed T   > T6714072
72629-64-2 structure

T6714072

CAS No.:72629-64-2
Molecular Weight:2943.221
Molecular Formula:C10H12CL3N (isomer)
Names and Identifiers
Synonyms

2-phenyl-2-({[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amino)-n-[3-(trifluoromethyl)phenyl]acetamide MCULE-9271378539 MOLPORT-009-151-257 Z217277708

Inchi
InChI=1S/C126H188N44O37S/c1-62(2)100(120(204)149-51-93(178)144-52-94(179)151-64(5)102(186)152-65(6)103(187)160-80(122(206)207)34-35-91(128)176)169-98(183)56-148-108(192)87(57-171)166-118(202)89(59-173)168-119(203)90(60-174)167-117(201)88(58-172)155-97(182)55-147-107(191)85(47-92(129)177)164-112(196)76(27-17-38-140-124(132)133)156-109(193)75(26-16-37-139-123(130)131)153-95(180)53-146-106(190)81(43-66-20-10-8-11-21-66)161-110(194)77(28-18-39-141-125(134)135)158-116(200)86(48-99(184)185)165-114(198)83(45-69-49-143-74-25-15-14-24-72(69)74)163-111(195)78(29-19-40-142-126(136)137)157-113(197)82(44-67-22-12-9-13-23-67)162-115(199)84(46-70-50-138-61-150-70)154-96(181)54-145-105(189)79(36-41-208-7)159-121(205)101(63(3)4)170-104(188)73(127)42-68-30-32-71(175)33-31-68/h8-15,20-25,30-33,49-50,61-65,73,75-90,100-101,143,171-175H,16-19,26-29,34-48,51-60,127H2,1-7H3,(H2,128,176)(H2,129,177)(H,138,150)(H,144,178)(H,145,189)(H,146,190)(H,147,191)(H,148,192)(H,149,204)(H,151,179)(H,152,186)(H,153,180)(H,154,181)(H,155,182)(H,156,193)(H,157,197)(H,158,200)(H,159,205)(H,160,187)(H,161,194)(H,162,199)(H,163,195)(H,164,196)(H,165,198)(H,166,202)(H,167,201)(H,168,203)(H,169,183)(H,170,188)(H,184,185)(H,206,207)(H4,130,131,139)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)/t64-,65-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,100-,101-/m0/s1
InChkey
WWGUNZPLBJXQCG-SCYVQMGDSA-N
Canonical Smiles
CC(C)C(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)CNC(=O)C(CCSC)NC(=O)C(C(C)C)NC(=O)C(CC6=CC=C(C=C6)O)N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:2943.221g/mol
  • Molecular Formula:C10H12CL3N
  • Compound Is Canonicalized:False
  • Exact Mass:2942.394
  • Monoisotopic Mass:2941.39
  • Complexity:6740
  • Rotatable Bond Count:99
  • Hydrogen Bond Donor Count:50
  • Hydrogen Bond Acceptor Count:44
  • Topological Polar Surface Area:1360A^2
  • Heavy Atom Count:208
  • Defined Atom Stereocenter Count:21
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//gBAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/AAAHgQQCAAADSzl3ga/3vbJkgio AzX3fACCgC2xMrAJ2aG+fJiKfv7i2bOUcAhu9hPY2Ce/3+COoAAAAAACAABAAAAAAAQAAAAAAAAA AA==
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