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Z803784992 structure
Z803784992 structure

Z803784992

Iupac Name:5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CAS No.:885692-52-4
Molecular Weight:460.6
1. Names and Identifiers
1.1 Name
Z803784992
1.2 Synonyms

1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine MCULE-2570842534 MOLPORT-020-123-076 ZINC53027743

1.3 CAS No.
885692-52-4
1.4 CID
11676971
1.5 Molecular Formula
C7H3BrFNS (isomer)
1.6 Inchi
InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)
1.7 InChkey
GUBJNPWVIUFSTR-UHFFFAOYSA-N
1.8 Canonical Smiles
CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4
1.9 Isomers Smiles
CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4
2. Properties
3.1 Precise Quality
460.25900
3.1 PSA
105.12000
3.1 logP
3.76958
3. Computational chemical data
  • Molecular Weight:460.6g/mol
  • Molecular Formula:C7H3BrFNS
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:460.25867428
  • Monoisotopic Mass:460.25867428
  • Complexity:809
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:105
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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