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

C28H19ClF3N3O4 — CID 66629734

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H19ClF3N3O4/c1-35(20-9-7-19(29)8-10-20)21-11-13-24(33-15-21)25(36)17-4-12-23(22(14-17)27(38)39)34-26(37)16-2-5-18(6-3-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39)
InChIKeyWTZMGTOJYPOCFX-UHFFFAOYSA-N
MW553.92 g/mol
LogP6.70
Rot. Bonds7

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 66629734) has the molecular formula C28H19ClF3N3O4 and a molecular weight of 553.92 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID66629734
Molecular FormulaC28H19ClF3N3O4
Molecular Weight553.92 g/mol
Exact Mass553.10
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H19ClF3N3O4/c1-35(20-9-7-19(29)8-10-20)21-11-13-24(33-15-21)25(36)17-4-12-23(22(14-17)27(38)39)34-26(37)16-2-5-18(6-3-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39)
InChIKeyWTZMGTOJYPOCFX-UHFFFAOYSA-N
XLogP6.70
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.92
LogP ≤ 56.70
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)benzoyl]amino]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 66629734) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC(=O)c3ccc(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)benzoyl]amino]benzoic acid?
The InChIKey is WTZMGTOJYPOCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O4/c1-35(20-9-7-19(29)8-10-20)21-11-13-24(33-15-21)25(36)17-4-12-23(22(14-17)27(38)39)34-26(37)16-2-5-18(6-3-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 553.92 g/mol, XLogP of 6.70, 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)benzoyl]amino]benzoic acid is sourced from PubChem (CID 66629734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).