3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H13F7N4O — CID 134798846

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 134798846) has the molecular formula C22H13F7N4O and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 134798846
• Molecular Formula: C22H13F7N4O
• Molecular Weight: 482.36 g/mol
• Exact Mass: 482.10
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1ccc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2c1
• InChI: InChI=1S/C22H13F7N4O/c23-17-4-1-12(2-5-17)10-30-20(34)13-3-6-18-31-32-19(33(18)11-13)14-7-15(21(24,25)26)9-16(8-14)22(27,28)29/h1-9,11H,10H2,(H,30,34)
• InChIKey: RRFOSHGBCSGZRJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.36
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 134798846) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2c1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is RRFOSHGBCSGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F7N4O/c23-17-4-1-12(2-5-17)10-30-20(34)13-3-6-18-31-32-19(33(18)11-13)14-7-15(21(24,25)26)9-16(8-14)22(27,28)29/h1-9,11H,10H2,(H,30,34).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 482.36 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 134798846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).