[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H32F3N5O2 — CID 166084164

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084164) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084164
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: COc1cc(C(F)(F)F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
• InChI: InChI=1S/C27H32F3N5O2/c1-37-22-7-20(27(28,29)30)5-4-19(22)6-17-8-25(9-17)12-33(13-25)24(36)34-14-26(15-34)10-21(11-26)35-16-31-23(32-35)18-2-3-18/h4-5,7,16-18,21H,2-3,6,8-15H2,1H3
• InChIKey: RBVHHASWIASACY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084164) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is COc1cc(C(F)(F)F)ccc1CC1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is RBVHHASWIASACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-37-22-7-20(27(28,29)30)5-4-19(22)6-17-8-25(9-17)12-33(13-25)24(36)34-14-26(15-34)10-21(11-26)35-16-31-23(32-35)18-2-3-18/h4-5,7,16-18,21H,2-3,6,8-15H2,1H3.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 515.58 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).