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

C24H26ClF3N6 — CID 137485740

About 8-chloro-1-[1-(4,6-dimethyl-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-(4,6-dimethyl-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 137485740) has the molecular formula C24H26ClF3N6 and a molecular weight of 490.96 g/mol. Its IUPAC name is 8-chloro-1-[1-(4,6-dimethyl-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-(4,6-dimethyl-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: 137485740
• Molecular Formula: C24H26ClF3N6
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.19
• IUPAC Name: 8-chloro-1-[1-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1cc(C)nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)c1
• InChI: InChI=1S/C24H26ClF3N6/c1-15-9-16(2)29-21(10-15)33-7-5-17(6-8-33)23-31-30-22-13-32(14-24(26,27)28)12-18-11-19(25)3-4-20(18)34(22)23/h3-4,9-11,17H,5-8,12-14H2,1-2H3
• InChIKey: CRROKAFMWUIKEG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485740) is 8-chloro-1-[1-(4,6-dimethyl-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-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cc(C)nc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)c1.

What is the InChIKey of 8-chloro-1-[1-(4,6-dimethyl-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 CRROKAFMWUIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6/c1-15-9-16(2)29-21(10-15)33-7-5-17(6-8-33)23-31-30-22-13-32(14-24(26,27)28)12-18-11-19(25)3-4-20(18)34(22)23/h3-4,9-11,17H,5-8,12-14H2,1-2H3.

What are the key properties of 8-chloro-1-[1-(4,6-dimethyl-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-(4,6-dimethyl-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 490.96 g/mol, XLogP of 5.19, 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-(4,6-dimethyl-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 137485740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).