8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H23ClF5N5 — CID 158830401

About 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 158830401) has the molecular formula C25H23ClF5N5 and a molecular weight of 523.94 g/mol. Its IUPAC name is 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-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-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 158830401
• Molecular Formula: C25H23ClF5N5
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.16
• IUPAC Name: 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1c(F)ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC(F)(F)F)C5)C3)C2)c1F
• InChI: InChI=1S/C25H23ClF5N5/c1-14-18(27)3-5-20(22(14)28)35-11-24(12-35)7-16(8-24)23-33-32-21-10-34(13-25(29,30)31)9-15-6-17(26)2-4-19(15)36(21)23/h2-6,16H,7-13H2,1H3
• InChIKey: IWYWFANMQYXRJS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-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-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 158830401) is 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-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-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-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-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1c(F)ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC(F)(F)F)C5)C3)C2)c1F.

What is the InChIKey of 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is IWYWFANMQYXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF5N5/c1-14-18(27)3-5-20(22(14)28)35-11-24(12-35)7-16(8-24)23-33-32-21-10-34(13-25(29,30)31)9-15-6-17(26)2-4-19(15)36(21)23/h2-6,16H,7-13H2,1H3.

What are the key properties of 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 523.94 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 158830401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).