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

C25H31F3N6O3S — CID 169105028

IUPACN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-20(6-4-19)38(36,37)29-13-16-7-9-33(10-8-16)23(35)34-14-24(15-34)11-18(12-24)22-30-21(31-32-22)17-1-2-17/h3-6,16-18,29H,1-2,7-15H2,(H,30,31,32)
InChIKeyZNRXVEOKHSYOFO-UHFFFAOYSA-N
MW552.62 g/mol
LogP3.69
Rot. Bonds6

About N-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169105028) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 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]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID169105028
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC NameN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-20(6-4-19)38(36,37)29-13-16-7-9-33(10-8-16)23(35)34-14-24(15-34)11-18(12-24)22-30-21(31-32-22)17-1-2-17/h3-6,16-18,29H,1-2,7-15H2,(H,30,31,32)
InChIKeyZNRXVEOKHSYOFO-UHFFFAOYSA-N
XLogP3.69
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 169105028) is N-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CCC(CNS(=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]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZNRXVEOKHSYOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-20(6-4-19)38(36,37)29-13-16-7-9-33(10-8-16)23(35)34-14-24(15-34)11-18(12-24)22-30-21(31-32-22)17-1-2-17/h3-6,16-18,29H,1-2,7-15H2,(H,30,31,32).
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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 3.69, 6 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]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169105028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).