2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid

C30H24F3N3O4 — CID 70987733

IUPAC2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccc(C(=O)CC(Cc3ccccc3)C(=O)O)cc2)cn1
InChIInChI=1S/C30H24F3N3O4/c31-30(32,33)24-11-13-25(14-12-24)35-29(40)36-27-15-10-22(18-34-27)20-6-8-21(9-7-20)26(37)17-23(28(38)39)16-19-4-2-1-3-5-19/h1-15,18,23H,16-17H2,(H,38,39)(H2,34,35,36,40)
InChIKeyZACNGPWRBVVUHK-UHFFFAOYSA-N
MW547.53 g/mol
LogP6.93
Rot. Bonds9

About 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid

2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid (PubChem CID 70987733) has the molecular formula C30H24F3N3O4 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
PubChem CID70987733
Molecular FormulaC30H24F3N3O4
Molecular Weight547.53 g/mol
Exact Mass547.17
IUPAC Name2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccc(C(=O)CC(Cc3ccccc3)C(=O)O)cc2)cn1
InChIInChI=1S/C30H24F3N3O4/c31-30(32,33)24-11-13-25(14-12-24)35-29(40)36-27-15-10-22(18-34-27)20-6-8-21(9-7-20)26(37)17-23(28(38)39)16-19-4-2-1-3-5-19/h1-15,18,23H,16-17H2,(H,38,39)(H2,34,35,36,40)
InChIKeyZACNGPWRBVVUHK-UHFFFAOYSA-N
XLogP6.93
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
CID 143314091
1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 1471569
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 141265929
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
CID 152868963
(2S)-2-[[5-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 71536452

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid?
The IUPAC name of 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid (CID 70987733) is 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid.
What is the SMILES notation for 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid?
The canonical SMILES for 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccc(C(=O)CC(Cc3ccccc3)C(=O)O)cc2)cn1.
What is the InChIKey of 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid?
The InChIKey is ZACNGPWRBVVUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4/c31-30(32,33)24-11-13-25(14-12-24)35-29(40)36-27-15-10-22(18-34-27)20-6-8-21(9-7-20)26(37)17-23(28(38)39)16-19-4-2-1-3-5-19/h1-15,18,23H,16-17H2,(H,38,39)(H2,34,35,36,40).
What are the key properties of 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid?
2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid has a molecular weight of 547.53 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid is sourced from PubChem (CID 70987733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).