8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H19ClF6N6 — CID 58398080

About 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58398080) has the molecular formula C24H19ClF6N6 and a molecular weight of 540.90 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 58398080
• Molecular Formula: C24H19ClF6N6
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.13
• IUPAC Name: 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: FC(F)(F)c1cc(-c2cccn3nc(NC4CCN(c5ccnc(Cl)c5)CC4)nc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H19ClF6N6/c25-20-13-18(3-6-32-20)36-8-4-17(5-9-36)33-22-34-21-19(2-1-7-37(21)35-22)14-10-15(23(26,27)28)12-16(11-14)24(29,30)31/h1-3,6-7,10-13,17H,4-5,8-9H2,(H,33,35)
• InChIKey: NPJHKYOLZMEXLU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.90
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58398080) is 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is FC(F)(F)c1cc(-c2cccn3nc(NC4CCN(c5ccnc(Cl)c5)CC4)nc23)cc(C(F)(F)F)c1.

What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is NPJHKYOLZMEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N6/c25-20-13-18(3-6-32-20)36-8-4-17(5-9-36)33-22-34-21-19(2-1-7-37(21)35-22)14-10-15(23(26,27)28)12-16(11-14)24(29,30)31/h1-3,6-7,10-13,17H,4-5,8-9H2,(H,33,35).

What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 540.90 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).