5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid

C27H19ClF3N3O3 — CID 46913184

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H19ClF3N3O3/c1-34(20-9-5-18(28)6-10-20)21-11-13-24(32-15-21)25(35)16-2-12-23(22(14-16)26(36)37)33-19-7-3-17(4-8-19)27(29,30)31/h2-15,33H,1H3,(H,36,37)
InChIKeyDNEFNXYUDCGVEA-UHFFFAOYSA-N
MW525.91 g/mol
LogP7.19
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 46913184) has the molecular formula C27H19ClF3N3O3 and a molecular weight of 525.91 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID46913184
Molecular FormulaC27H19ClF3N3O3
Molecular Weight525.91 g/mol
Exact Mass525.11
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C27H19ClF3N3O3/c1-34(20-9-5-18(28)6-10-20)21-11-13-24(32-15-21)25(35)16-2-12-23(22(14-16)26(36)37)33-19-7-3-17(4-8-19)27(29,30)31/h2-15,33H,1H3,(H,36,37)
InChIKeyDNEFNXYUDCGVEA-UHFFFAOYSA-N
XLogP7.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid (CID 46913184) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(Nc3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is DNEFNXYUDCGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3/c1-34(20-9-5-18(28)6-10-20)21-11-13-24(32-15-21)25(35)16-2-12-23(22(14-16)26(36)37)33-19-7-3-17(4-8-19)27(29,30)31/h2-15,33H,1H3,(H,36,37).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 525.91 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 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-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 46913184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).