[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C43H40ClF2N3O6 — CID 135306673

IUPAC[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)OC(=O)C(Cc4ccccc4)NC(=O)OCc4ccccc4)cc3)cc2)c(Cl)c1
InChIInChI=1S/C43H40ClF2N3O6/c1-28-14-23-38(36(44)24-28)49(3)40(51)33-17-21-35(22-18-33)47-39(50)26-31-15-19-34(20-16-31)43(45,46)29(2)55-41(52)37(25-30-10-6-4-7-11-30)48-42(53)54-27-32-12-8-5-9-13-32/h4-24,29,37H,25-27H2,1-3H3,(H,47,50)(H,48,53)
InChIKeyZUAUGBDAVUPWEZ-UHFFFAOYSA-N
MW768.26 g/mol
LogP8.67
Rot. Bonds14

About [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 135306673) has the molecular formula C43H40ClF2N3O6 and a molecular weight of 768.26 g/mol. Its IUPAC name is [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID135306673
Molecular FormulaC43H40ClF2N3O6
Molecular Weight768.26 g/mol
Exact Mass767.26
IUPAC Name[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)OC(=O)C(Cc4ccccc4)NC(=O)OCc4ccccc4)cc3)cc2)c(Cl)c1
InChIInChI=1S/C43H40ClF2N3O6/c1-28-14-23-38(36(44)24-28)49(3)40(51)33-17-21-35(22-18-33)47-39(50)26-31-15-19-34(20-16-31)43(45,46)29(2)55-41(52)37(25-30-10-6-4-7-11-30)48-42(53)54-27-32-12-8-5-9-13-32/h4-24,29,37H,25-27H2,1-3H3,(H,47,50)(H,48,53)
InChIKeyZUAUGBDAVUPWEZ-UHFFFAOYSA-N
XLogP8.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.26
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

2-[[2-[[(2S)-1-methoxy-1-oxo-3-[4-(phenylmethoxycarbonylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 100993688
N-(2-chloro-4-methylphenyl)-4-[3-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 146841030
4-[[2-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]acetyl]amino]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 135306711
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 44574093
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 98418794
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 134838541
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 135306673) is [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)OC(=O)C(Cc4ccccc4)NC(=O)OCc4ccccc4)cc3)cc2)c(Cl)c1.
What is the InChIKey of [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZUAUGBDAVUPWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40ClF2N3O6/c1-28-14-23-38(36(44)24-28)49(3)40(51)33-17-21-35(22-18-33)47-39(50)26-31-15-19-34(20-16-31)43(45,46)29(2)55-41(52)37(25-30-10-6-4-7-11-30)48-42(53)54-27-32-12-8-5-9-13-32/h4-24,29,37H,25-27H2,1-3H3,(H,47,50)(H,48,53).
What are the key properties of [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 768.26 g/mol, XLogP of 8.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[4-[(2-chloro-4-methylphenyl)-methylcarbamoyl]anilino]-2-oxoethyl]phenyl]-1,1-difluoropropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 135306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).