N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide

C24H29F3N6O3S — CID 169104580

About N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169104580) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 169104580
• Molecular Formula: C24H29F3N6O3S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C(N1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C24H29F3N6O3S/c25-24(26,27)17-3-5-19(6-4-17)37(35,36)31-18-7-9-32(10-8-18)22(34)33-13-23(14-33)11-16(12-23)21-28-20(29-30-21)15-1-2-15/h3-6,15-16,18,31H,1-2,7-14H2,(H,28,29,30)
• InChIKey: WQQGTACCWKLJIQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 169104580) is N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WQQGTACCWKLJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c25-24(26,27)17-3-5-19(6-4-17)37(35,36)31-18-7-9-32(10-8-18)22(34)33-13-23(14-33)11-16(12-23)21-28-20(29-30-21)15-1-2-15/h3-6,15-16,18,31H,1-2,7-14H2,(H,28,29,30).

What are the key properties of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide?

N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 538.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169104580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).