8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H20ClF7N6 — CID 137485781

About 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485781) has the molecular formula C23H20ClF7N6 and a molecular weight of 548.89 g/mol. Its IUPAC name is 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485781
• Molecular Formula: C23H20ClF7N6
• Molecular Weight: 548.89 g/mol
• Exact Mass: 548.13
• IUPAC Name: 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Fc1nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C23H20ClF7N6/c24-15-1-3-17-14(9-15)10-35(12-22(26,27)28)11-19-33-34-21(37(17)19)13-5-7-36(8-6-13)18-4-2-16(20(25)32-18)23(29,30)31/h1-4,9,13H,5-8,10-12H2
• InChIKey: AHKMTLWTAOVTDT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
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-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485781) is 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)ccc1C(F)(F)F.

What is the InChIKey of 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is AHKMTLWTAOVTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF7N6/c24-15-1-3-17-14(9-15)10-35(12-22(26,27)28)11-19-33-34-21(37(17)19)13-5-7-36(8-6-13)18-4-2-16(20(25)32-18)23(29,30)31/h1-4,9,13H,5-8,10-12H2.

What are the key properties of 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 548.89 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).