5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid

C33H25ClF3N3O3 — CID 90702176

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(c4ccccc4)C=C3C(F)(F)F)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H25ClF3N3O3/c1-40(25-11-9-24(34)10-12-25)26-13-14-29(39-19-26)31(41)22-8-7-21(27(16-22)32(42)43)15-23-18-38-30(17-28(23)33(35,36)37)20-5-3-2-4-6-20/h2-14,16-17,19,23H,15,18H2,1H3,(H,42,43)
InChIKeyXJJSIIPKRGXUIO-UHFFFAOYSA-N
MW604.03 g/mol
LogP7.58
Rot. Bonds8

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid (PubChem CID 90702176) has the molecular formula C33H25ClF3N3O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
PubChem CID90702176
Molecular FormulaC33H25ClF3N3O3
Molecular Weight604.03 g/mol
Exact Mass603.15
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(c4ccccc4)C=C3C(F)(F)F)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H25ClF3N3O3/c1-40(25-11-9-24(34)10-12-25)26-13-14-29(39-19-26)31(41)22-8-7-21(27(16-22)32(42)43)15-23-18-38-30(17-28(23)33(35,36)37)20-5-3-2-4-6-20/h2-14,16-17,19,23H,15,18H2,1H3,(H,42,43)
InChIKeyXJJSIIPKRGXUIO-UHFFFAOYSA-N
XLogP7.58
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid (CID 90702176) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(c4ccccc4)C=C3C(F)(F)F)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The InChIKey is XJJSIIPKRGXUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N3O3/c1-40(25-11-9-24(34)10-12-25)26-13-14-29(39-19-26)31(41)22-8-7-21(27(16-22)32(42)43)15-23-18-38-30(17-28(23)33(35,36)37)20-5-3-2-4-6-20/h2-14,16-17,19,23H,15,18H2,1H3,(H,42,43).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid has a molecular weight of 604.03 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 90702176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).