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

C25H31F3N6O2S — CID 166084048

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone (PubChem CID 166084048) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone
• PubChem CID: 166084048
• Molecular Formula: C25H31F3N6O2S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.22
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(CNSc2ccc(OC(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C25H31F3N6O2S/c26-25(27,28)36-20-3-5-21(6-4-20)37-30-13-17-7-9-32(10-8-17)23(35)33-14-24(15-33)11-19(12-24)34-16-29-22(31-34)18-1-2-18/h3-6,16-19,30H,1-2,7-15H2
• InChIKey: HQFFYQFHWRWFCR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone (CID 166084048) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone is O=C(N1CCC(CNSc2ccc(OC(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

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

The InChIKey is HQFFYQFHWRWFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c26-25(27,28)36-20-3-5-21(6-4-20)37-30-13-17-7-9-32(10-8-17)23(35)33-14-24(15-33)11-19(12-24)34-16-29-22(31-34)18-1-2-18/h3-6,16-19,30H,1-2,7-15H2.

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 536.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166084048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).