8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H23ClF3N7 — CID 137485705

About 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485705) has the molecular formula C23H23ClF3N7 and a molecular weight of 489.93 g/mol. Its IUPAC name is 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485705
• Molecular Formula: C23H23ClF3N7
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.17
• IUPAC Name: 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: FC(F)(F)C1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4cnccn4)CC3)C2)CC1
• InChI: InChI=1S/C23H23ClF3N7/c24-17-1-2-18-16(11-17)13-33(22(5-6-22)23(25,26)27)14-20-30-31-21(34(18)20)15-3-9-32(10-4-15)19-12-28-7-8-29-19/h1-2,7-8,11-12,15H,3-6,9-10,13-14H2
• InChIKey: UXXCQXZMUGUKQY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485705) is 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)C1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4cnccn4)CC3)C2)CC1.

What is the InChIKey of 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is UXXCQXZMUGUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7/c24-17-1-2-18-16(11-17)13-33(22(5-6-22)23(25,26)27)14-20-30-31-21(34(18)20)15-3-9-32(10-4-15)19-12-28-7-8-29-19/h1-2,7-8,11-12,15H,3-6,9-10,13-14H2.

What are the key properties of 8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 489.93 g/mol, XLogP of 4.51, 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-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).