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

C33H24Cl2F3N3O3 — CID 91583729

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(C(F)(F)F)C=C3c3ccc(Cl)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H24Cl2F3N3O3/c1-41(25-10-8-24(35)9-11-25)26-12-13-29(39-18-26)31(42)21-3-2-20(28(15-21)32(43)44)14-22-17-40-30(33(36,37)38)16-27(22)19-4-6-23(34)7-5-19/h2-13,15-16,18,22H,14,17H2,1H3,(H,43,44)
InChIKeyQAMMGJDIIVANRY-UHFFFAOYSA-N
MW638.47 g/mol
LogP8.34
Rot. Bonds8

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid (PubChem CID 91583729) has the molecular formula C33H24Cl2F3N3O3 and a molecular weight of 638.47 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
PubChem CID91583729
Molecular FormulaC33H24Cl2F3N3O3
Molecular Weight638.47 g/mol
Exact Mass637.11
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(C(F)(F)F)C=C3c3ccc(Cl)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C33H24Cl2F3N3O3/c1-41(25-10-8-24(35)9-11-25)26-12-13-29(39-18-26)31(42)21-3-2-20(28(15-21)32(43)44)14-22-17-40-30(33(36,37)38)16-27(22)19-4-6-23(34)7-5-19/h2-13,15-16,18,22H,14,17H2,1H3,(H,43,44)
InChIKeyQAMMGJDIIVANRY-UHFFFAOYSA-N
XLogP8.34
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 53385780
2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid
CID 46913284
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid
CID 53385634
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclohexanecarbonyl)benzoic acid
CID 53385635
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)benzoic acid
CID 53385676
2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
CID 53385677
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
CID 53385678
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid
CID 53385679
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-methyl-2-phenylpropanoyl)benzoic acid
CID 53385728
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3-cyclohexylpropanoyl)benzoic acid
CID 53385729
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylcyclopropanecarbonyl)benzoic acid
CID 53385730
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-cyclopentylacetyl)benzoic acid
CID 53385731

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid (CID 91583729) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(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-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(CC3CN=C(C(F)(F)F)C=C3c3ccc(Cl)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
The InChIKey is QAMMGJDIIVANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F3N3O3/c1-41(25-10-8-24(35)9-11-25)26-12-13-29(39-18-26)31(42)21-3-2-20(28(15-21)32(43)44)14-22-17-40-30(33(36,37)38)16-27(22)19-4-6-23(34)7-5-19/h2-13,15-16,18,22H,14,17H2,1H3,(H,43,44).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid has a molecular weight of 638.47 g/mol, XLogP of 8.34, 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-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 91583729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).