5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid

C27H18ClF3N2O3 — CID 66629250

IUPAC5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)c(C(=O)O)c1)c1ccc(NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C27H18ClF3N2O3/c28-18-8-5-16(6-9-18)14-32-19-10-12-24(33-15-19)25(34)17-7-11-20(22(13-17)26(35)36)21-3-1-2-4-23(21)27(29,30)31/h1-13,15,32H,14H2,(H,35,36)
InChIKeyIBHPKSUAEMOALM-UHFFFAOYSA-N
MW510.90 g/mol
LogP6.96
Rot. Bonds7

About 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid

5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 66629250) has the molecular formula C27H18ClF3N2O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID66629250
Molecular FormulaC27H18ClF3N2O3
Molecular Weight510.90 g/mol
Exact Mass510.10
IUPAC Name5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)c(C(=O)O)c1)c1ccc(NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C27H18ClF3N2O3/c28-18-8-5-16(6-9-18)14-32-19-10-12-24(33-15-19)25(34)17-7-11-20(22(13-17)26(35)36)21-3-1-2-4-23(21)27(29,30)31/h1-13,15,32H,14H2,(H,35,36)
InChIKeyIBHPKSUAEMOALM-UHFFFAOYSA-N
XLogP6.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid (CID 66629250) is 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid is O=C(c1ccc(-c2ccccc2C(F)(F)F)c(C(=O)O)c1)c1ccc(NCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is IBHPKSUAEMOALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O3/c28-18-8-5-16(6-9-18)14-32-19-10-12-24(33-15-19)25(34)17-7-11-20(22(13-17)26(35)36)21-3-1-2-4-23(21)27(29,30)31/h1-13,15,32H,14H2,(H,35,36).
What are the key properties of 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 510.90 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 66629250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).