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

C23H27F3N6O4S — CID 169104428

IUPACN-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H27F3N6O4S/c24-23(25,26)16-2-1-3-17(6-16)37(35,36)27-9-14-10-31(11-14)20(33)32-12-21(13-32)7-15(8-21)18-28-19(30-29-18)22(34)4-5-22/h1-3,6,14-15,27,34H,4-5,7-13H2,(H,28,29,30)
InChIKeyBLHQCBWICDUYQG-UHFFFAOYSA-N
MW540.57 g/mol
LogP2.01
Rot. Bonds6

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

N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 169104428) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID169104428
Molecular FormulaC23H27F3N6O4S
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC NameN-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C23H27F3N6O4S/c24-23(25,26)16-2-1-3-17(6-16)37(35,36)27-9-14-10-31(11-14)20(33)32-12-21(13-32)7-15(8-21)18-28-19(30-29-18)22(34)4-5-22/h1-3,6,14-15,27,34H,4-5,7-13H2,(H,28,29,30)
InChIKeyBLHQCBWICDUYQG-UHFFFAOYSA-N
XLogP2.01
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 169104428) is N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BLHQCBWICDUYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c24-23(25,26)16-2-1-3-17(6-16)37(35,36)27-9-14-10-31(11-14)20(33)32-12-21(13-32)7-15(8-21)18-28-19(30-29-18)22(34)4-5-22/h1-3,6,14-15,27,34H,4-5,7-13H2,(H,28,29,30).
What are the key properties of N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 540.57 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).