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

C28H19ClF3N3O4 — CID 66628300

IUPAC3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(C(=O)O)c2)nc1
InChIInChI=1S/C28H19ClF3N3O4/c1-35(22-7-5-20(29)6-8-22)23-9-10-24(33-15-23)25(36)17-11-18(27(38)39)14-21(13-17)34-26(37)16-3-2-4-19(12-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39)
InChIKeyNONPIZLVMCWTQZ-UHFFFAOYSA-N
MW553.92 g/mol
LogP6.70
Rot. Bonds7

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

3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 66628300) has the molecular formula C28H19ClF3N3O4 and a molecular weight of 553.92 g/mol. Its IUPAC name is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID66628300
Molecular FormulaC28H19ClF3N3O4
Molecular Weight553.92 g/mol
Exact Mass553.10
IUPAC Name3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(C(=O)O)c2)nc1
InChIInChI=1S/C28H19ClF3N3O4/c1-35(22-7-5-20(29)6-8-22)23-9-10-24(33-15-23)25(36)17-11-18(27(38)39)14-21(13-17)34-26(37)16-3-2-4-19(12-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39)
InChIKeyNONPIZLVMCWTQZ-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 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 66628300) is 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(C(=O)O)c2)nc1.
What is the InChIKey of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is NONPIZLVMCWTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O4/c1-35(22-7-5-20(29)6-8-22)23-9-10-24(33-15-23)25(36)17-11-18(27(38)39)14-21(13-17)34-26(37)16-3-2-4-19(12-16)28(30,31)32/h2-15H,1H3,(H,34,37)(H,38,39).
What are the key properties of 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(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 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 66628300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).