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

C25H29F3N6O3S — CID 169104548

IUPACN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC2(CC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)17-3-5-19(6-4-17)38(36,37)32-18-9-24(10-18)13-34(14-24)22(35)33-11-23(12-33)7-16(8-23)21-29-20(30-31-21)15-1-2-15/h3-6,15-16,18,32H,1-2,7-14H2,(H,29,30,31)
InChIKeyXMUHDYZDGKXMKZ-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.44
Rot. Bonds5

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

N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169104548) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID169104548
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC NameN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC2(CC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F3N6O3S/c26-25(27,28)17-3-5-19(6-4-17)38(36,37)32-18-9-24(10-18)13-34(14-24)22(35)33-11-23(12-33)7-16(8-23)21-29-20(30-31-21)15-1-2-15/h3-6,15-16,18,32H,1-2,7-14H2,(H,29,30,31)
InChIKeyXMUHDYZDGKXMKZ-UHFFFAOYSA-N
XLogP3.44
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 169104548) is N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CC2(CC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMUHDYZDGKXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c26-25(27,28)17-3-5-19(6-4-17)38(36,37)32-18-9-24(10-18)13-34(14-24)22(35)33-11-23(12-33)7-16(8-23)21-29-20(30-31-21)15-1-2-15/h3-6,15-16,18,32H,1-2,7-14H2,(H,29,30,31).
What are the key properties of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 550.61 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-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169104548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).