2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid

C16H13ClF3N3O4 — CID 170314759

IUPAC2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C16H13ClF3N3O4/c1-7(15(26)27)23-6-9(16(18,19)20)5-12(14(23)25)22-13(24)8-2-3-11(21)10(17)4-8/h2-7H,21H2,1H3,(H,22,24)(H,26,27)
InChIKeyQKFIEUCEADSRGV-UHFFFAOYSA-N
MW403.74 g/mol
LogP3.00
Rot. Bonds4

About 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid

2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (PubChem CID 170314759) has the molecular formula C16H13ClF3N3O4 and a molecular weight of 403.74 g/mol. Its IUPAC name is 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
PubChem CID170314759
Molecular FormulaC16H13ClF3N3O4
Molecular Weight403.74 g/mol
Exact Mass403.05
IUPAC Name2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C16H13ClF3N3O4/c1-7(15(26)27)23-6-9(16(18,19)20)5-12(14(23)25)22-13(24)8-2-3-11(21)10(17)4-8/h2-7H,21H2,1H3,(H,22,24)(H,26,27)
InChIKeyQKFIEUCEADSRGV-UHFFFAOYSA-N
XLogP3.00
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid
CID 44620939
(R)-N-[2-Chloro-4-(piperidinocarbonyl)phenyl]-2-methyl-2-hydroxy-3,3,3-trifluoropropionamide
CID 10643403
(3S)-3-[[(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoic acid
CID 73265312
N-[2-chloro-4-(piperidine-1-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287151
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
CID 10743090
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 23664150
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate
CID 23667852
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate
CID 23692717
sodium 6-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]hexanoate
CID 44312252
3-chloro-N-hexyl-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzamide
CID 44312327
2-((1s,4s)-4-(4-amino-3,5-dichloro-N-cyclopropylbenzamido)cyclohexanecarboxamido)acetic acid
CID 44420212
1-[2-(4-Amino-3-chloro-benzoylamino)-3,3-dimethyl-butyryl]-pyrrolidine-2-carboxylic acid
CID 10156704

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid (CID 170314759) is 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is CC(C(=O)O)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The InChIKey is QKFIEUCEADSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O4/c1-7(15(26)27)23-6-9(16(18,19)20)5-12(14(23)25)22-13(24)8-2-3-11(21)10(17)4-8/h2-7H,21H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid?
2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid has a molecular weight of 403.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid is sourced from PubChem (CID 170314759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).