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

C22H23ClF3N7 — CID 137486020

About 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486020) has the molecular formula C22H23ClF3N7 and a molecular weight of 477.92 g/mol. Its IUPAC name is 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486020
• Molecular Formula: C22H23ClF3N7
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.17
• IUPAC Name: 8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)n1
• InChI: InChI=1S/C22H23ClF3N7/c1-14-4-7-27-21(28-14)32-8-5-15(6-9-32)20-30-29-19-12-31(13-22(24,25)26)11-16-10-17(23)2-3-18(16)33(19)20/h2-4,7,10,15H,5-6,8-9,11-13H2,1H3
• InChIKey: XWDLZLABXMCOOF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.92
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486020) is 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)CC2)n1.

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

The InChIKey is XWDLZLABXMCOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7/c1-14-4-7-27-21(28-14)32-8-5-15(6-9-32)20-30-29-19-12-31(13-22(24,25)26)11-16-10-17(23)2-3-18(16)33(19)20/h2-4,7,10,15H,5-6,8-9,11-13H2,1H3.

What are the key properties of 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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-methylpyrimidin-2-yl)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 477.92 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[1-(4-methylpyrimidin-2-yl)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 137486020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).