4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid

C17H16F3N3O3 — CID 4860913

IUPAC4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-4-1-5-13(7-12)23-15(24)8-14(16(25)26)22-10-11-3-2-6-21-9-11/h1-7,9,14,22H,8,10H2,(H,23,24)(H,25,26)
InChIKeyFTIFDSXJJVLYDI-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.67
Rot. Bonds7

About 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid

4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 4860913) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID4860913
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)12-4-1-5-13(7-12)23-15(24)8-14(16(25)26)22-10-11-3-2-6-21-9-11/h1-7,9,14,22H,8,10H2,(H,23,24)(H,25,26)
InChIKeyFTIFDSXJJVLYDI-UHFFFAOYSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]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

(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 1297837
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
6-(pyridin-3-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109157892
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 4860913) is 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is FTIFDSXJJVLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)12-4-1-5-13(7-12)23-15(24)8-14(16(25)26)22-10-11-3-2-6-21-9-11/h1-7,9,14,22H,8,10H2,(H,23,24)(H,25,26).
What are the key properties of 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid?
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 367.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 4860913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).