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

C31H26F2N2O4 — CID 143314456

IUPAC(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)C[C@@H](CCc3ccccc3)C(=O)O)cc2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C31H26F2N2O4/c32-25-14-17-28(27(33)19-25)35-31(39)34-26-15-12-22(13-16-26)21-8-10-23(11-9-21)29(36)18-24(30(37)38)7-6-20-4-2-1-3-5-20/h1-5,8-17,19,24H,6-7,18H2,(H,37,38)(H2,34,35,39)/t24-/m1/s1
InChIKeyBHTINPXHZISIRN-XMMPIXPASA-N
MW528.56 g/mol
LogP7.18
Rot. Bonds10

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

(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314456) has the molecular formula C31H26F2N2O4 and a molecular weight of 528.56 g/mol. Its IUPAC name is (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314456
Molecular FormulaC31H26F2N2O4
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)C[C@@H](CCc3ccccc3)C(=O)O)cc2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C31H26F2N2O4/c32-25-14-17-28(27(33)19-25)35-31(39)34-26-15-12-22(13-16-26)21-8-10-23(11-9-21)29(36)18-24(30(37)38)7-6-20-4-2-1-3-5-20/h1-5,8-17,19,24H,6-7,18H2,(H,37,38)(H2,34,35,39)/t24-/m1/s1
InChIKeyBHTINPXHZISIRN-XMMPIXPASA-N
XLogP7.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 23549308
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 67354518
2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
CID 70987733
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314456) is (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is O=C(Nc1ccc(-c2ccc(C(=O)C[C@@H](CCc3ccccc3)C(=O)O)cc2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is BHTINPXHZISIRN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H26F2N2O4/c32-25-14-17-28(27(33)19-25)35-31(39)34-26-15-12-22(13-16-26)21-8-10-23(11-9-21)29(36)18-24(30(37)38)7-6-20-4-2-1-3-5-20/h1-5,8-17,19,24H,6-7,18H2,(H,37,38)(H2,34,35,39)/t24-/m1/s1.
What are the key properties of (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 528.56 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).