methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C31H22ClF3N4O3 — CID 66629622

About methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 66629622) has the molecular formula C31H22ClF3N4O3 and a molecular weight of 590.99 g/mol. Its IUPAC name is methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
• PubChem CID: 66629622
• Molecular Formula: C31H22ClF3N4O3
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.13
• IUPAC Name: methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
• SMILES: COC(=O)c1cc(C(=O)c2ccc(NCc3ccc(Cl)cc3)cn2)ccc1-n1nc(C(F)(F)F)cc1-c1ccccc1
• InChI: InChI=1S/C31H22ClF3N4O3/c1-42-30(41)24-15-21(29(40)25-13-12-23(18-37-25)36-17-19-7-10-22(32)11-8-19)9-14-26(24)39-27(20-5-3-2-4-6-20)16-28(38-39)31(33,34)35/h2-16,18,36H,17H2,1H3
• InChIKey: WQFLKJBZOIGROF-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The IUPAC name of methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 66629622) is methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

What is the SMILES notation for methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The canonical SMILES for methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1cc(C(=O)c2ccc(NCc3ccc(Cl)cc3)cn2)ccc1-n1nc(C(F)(F)F)cc1-c1ccccc1.

What is the InChIKey of methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The InChIKey is WQFLKJBZOIGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N4O3/c1-42-30(41)24-15-21(29(40)25-13-12-23(18-37-25)36-17-19-7-10-22(32)11-8-19)9-14-26(24)39-27(20-5-3-2-4-6-20)16-28(38-39)31(33,34)35/h2-16,18,36H,17H2,1H3.

What are the key properties of methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 590.99 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 66629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).