Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)Methyl]-2-Methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-

Iupac Name：[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea

Molecular Weight：434.8916632

Modify Date.: 2022-11-25 07:08

1. Names and Identifiers

1.1 Name: Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)Methyl]-2-Methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-
1.2 Synonyms: (2R)-1-[[[4-Chloro-2-(ureido)phenoxy]methyl]carbonyl]-2-methyl-4-(4-fluorobenzyl)piperazine (2R)-1-[[2-[(Aminocarbonyl)amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-2-methylpiperazine ZK811752 (BX471) (5-Chloro-2-{2-[4-(4-fluoro-benzyl)-2-Methyl-piperazin-1-yl]-2-oxo-ethoxy}-phenyl)-urea (R)-1-[5-Chloro-2-[2-[4-(4-fluorobenzyl)-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea BX 471 BX471(ZK-811752) N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]-urea Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)Methyl]-2-Methyl-1-piperazinyl]-2-oxoethoxy]phenyl]- ZK811752 (BX471)

1.6 Inchi: InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1

1.8 Canonical Smiles: CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F

1.9 Isomers Smiles: C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F

2. Properties

3. Safety and Handling

4. MSDS

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

none

5. Other Information

6. Computational chemical data

Molecular Weight: 434.8916632g/mol
Molecular Formula: C₂₁H₂₄ClFN₄O₃
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 434.1520965
Monoisotopic Mass: 434.1520965
Complexity: 591
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 87.9
Heavy Atom Count: 30
Defined Atom Stereocenter Count: 1
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: AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIQAAAADC7hmC4zxoPABACIAiVSUAKCCAAhJwAIiABPboiOZiLFs5+XOCjk1hPY6CeQwAAOACAAAAIAEAAAQAAABAAgAAAAAAAAAA==