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

C29H23ClF4N6 — CID 58397889

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

8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397889) has the molecular formula C29H23ClF4N6 and a molecular weight of 566.99 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 58397889
• Molecular Formula: C29H23ClF4N6
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.16
• IUPAC Name: 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: Fc1ccc(-c2cccn3nc(NC4(c5ccccc5)CCN(c5ccnc(C(F)(F)F)c5)CC4)nc23)c(Cl)c1
• InChI: InChI=1S/C29H23ClF4N6/c30-24-17-20(31)8-9-22(24)23-7-4-14-40-26(23)36-27(38-40)37-28(19-5-2-1-3-6-19)11-15-39(16-12-28)21-10-13-35-25(18-21)29(32,33)34/h1-10,13-14,17-18H,11-12,15-16H2,(H,37,38)
• InChIKey: VTZIKJMOHLCBAG-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397889) is 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

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

The canonical SMILES for 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Fc1ccc(-c2cccn3nc(NC4(c5ccccc5)CCN(c5ccnc(C(F)(F)F)c5)CC4)nc23)c(Cl)c1.

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

The InChIKey is VTZIKJMOHLCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N6/c30-24-17-20(31)8-9-22(24)23-7-4-14-40-26(23)36-27(38-40)37-28(19-5-2-1-3-6-19)11-15-39(16-12-28)21-10-13-35-25(18-21)29(32,33)34/h1-10,13-14,17-18H,11-12,15-16H2,(H,37,38).

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

8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 566.99 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chloro-4-fluorophenyl)-N-[4-phenyl-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).