4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C32H28F2N2O4 — CID 143314384

IUPAC4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1-c1ccc(C(=O)CC(CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H28F2N2O4/c1-20-17-25(35-32(40)36-26-14-16-28(33)29(34)19-26)13-15-27(20)22-9-11-23(12-10-22)30(37)18-24(31(38)39)8-7-21-5-3-2-4-6-21/h2-6,9-17,19,24H,7-8,18H2,1H3,(H,38,39)(H2,35,36,40)
InChIKeyQAGCQNSWSHJVKP-UHFFFAOYSA-N
MW542.58 g/mol
LogP7.49
Rot. Bonds10

About 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314384) has the molecular formula C32H28F2N2O4 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314384
Molecular FormulaC32H28F2N2O4
Molecular Weight542.58 g/mol
Exact Mass542.20
IUPAC Name4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1-c1ccc(C(=O)CC(CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H28F2N2O4/c1-20-17-25(35-32(40)36-26-14-16-28(33)29(34)19-26)13-15-27(20)22-9-11-23(12-10-22)30(37)18-24(31(38)39)8-7-21-5-3-2-4-6-21/h2-6,9-17,19,24H,7-8,18H2,1H3,(H,38,39)(H2,35,36,40)
InChIKeyQAGCQNSWSHJVKP-UHFFFAOYSA-N
XLogP7.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
CID 143314091
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990
4-[4-[4-[(4-butylphenyl)carbamoylamino]cyclohexa-2,4-dien-1-yl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314307

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314384) is 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1-c1ccc(C(=O)CC(CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is QAGCQNSWSHJVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O4/c1-20-17-25(35-32(40)36-26-14-16-28(33)29(34)19-26)13-15-27(20)22-9-11-23(12-10-22)30(37)18-24(31(38)39)8-7-21-5-3-2-4-6-21/h2-6,9-17,19,24H,7-8,18H2,1H3,(H,38,39)(H2,35,36,40).
What are the key properties of 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 542.58 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).