[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone

C25H33F3N6OS — CID 166084390

About [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone

[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone (PubChem CID 166084390) has the molecular formula C25H33F3N6OS and a molecular weight of 522.64 g/mol. Its IUPAC name is [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone
• PubChem CID: 166084390
• Molecular Formula: C25H33F3N6OS
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.24
• IUPAC Name: [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone
• SMILES: CCCCc1ncn(C2CC3(C2)CN(C(=O)N2CCC(NSc4ccc(C(F)(F)F)cc4)CC2)C3)n1
• InChI: InChI=1S/C25H33F3N6OS/c1-2-3-4-22-29-17-34(30-22)20-13-24(14-20)15-33(16-24)23(35)32-11-9-19(10-12-32)31-36-21-7-5-18(6-8-21)25(26,27)28/h5-8,17,19-20,31H,2-4,9-16H2,1H3
• InChIKey: OQFWYJCFLUKNFF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone (CID 166084390) is [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone.

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

The canonical SMILES for [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone is CCCCc1ncn(C2CC3(C2)CN(C(=O)N2CCC(NSc4ccc(C(F)(F)F)cc4)CC2)C3)n1.

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

The InChIKey is OQFWYJCFLUKNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6OS/c1-2-3-4-22-29-17-34(30-22)20-13-24(14-20)15-33(16-24)23(35)32-11-9-19(10-12-32)31-36-21-7-5-18(6-8-21)25(26,27)28/h5-8,17,19-20,31H,2-4,9-16H2,1H3.

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

[6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone has a molecular weight of 522.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-butyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 166084390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).