5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid

C28H18ClF3N2O4 — CID 58034908

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(C(F)(F)F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H18ClF3N2O4/c1-34(20-8-6-19(29)7-9-20)21-10-12-24(33-15-21)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-18(13-16)28(30,31)32/h2-15H,1H3,(H,37,38)
InChIKeyXIUKQOSMRGMMNF-UHFFFAOYSA-N
MW538.91 g/mol
LogP6.68
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid (PubChem CID 58034908) has the molecular formula C28H18ClF3N2O4 and a molecular weight of 538.91 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid
PubChem CID58034908
Molecular FormulaC28H18ClF3N2O4
Molecular Weight538.91 g/mol
Exact Mass538.09
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(C(F)(F)F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H18ClF3N2O4/c1-34(20-8-6-19(29)7-9-20)21-10-12-24(33-15-21)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-18(13-16)28(30,31)32/h2-15H,1H3,(H,37,38)
InChIKeyXIUKQOSMRGMMNF-UHFFFAOYSA-N
XLogP6.68
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 56.68
H-Bond Donors ≤ 51
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-[3-(trifluoromethyl)benzoyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid (CID 58034908) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)c3cccc(C(F)(F)F)c3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid?
The InChIKey is XIUKQOSMRGMMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N2O4/c1-34(20-8-6-19(29)7-9-20)21-10-12-24(33-15-21)26(36)17-5-11-22(23(14-17)27(37)38)25(35)16-3-2-4-18(13-16)28(30,31)32/h2-15H,1H3,(H,37,38).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[3-(trifluoromethyl)benzoyl]benzoic acid has a molecular weight of 538.91 g/mol, XLogP of 6.68, 7 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-[3-(trifluoromethyl)benzoyl]benzoic acid is sourced from PubChem (CID 58034908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).