[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C26H30F3N5O2S — CID 166084281

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cccc(SC(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C26H30F3N5O2S/c27-26(28,29)37-20-3-1-2-17(7-20)6-18-8-23(9-18)12-32(13-23)22(35)33-14-24(15-33)10-19(11-24)34-16-30-21(31-34)25(36)4-5-25/h1-3,7,16,18-19,36H,4-6,8-15H2
InChIKeyAGXJFUGJJJCMOC-UHFFFAOYSA-N
MW533.62 g/mol
LogP4.58
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084281) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084281
Molecular FormulaC26H30F3N5O2S
Molecular Weight533.62 g/mol
Exact Mass533.21
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3cccc(SC(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C26H30F3N5O2S/c27-26(28,29)37-20-3-1-2-17(7-20)6-18-8-23(9-18)12-32(13-23)22(35)33-14-24(15-33)10-19(11-24)34-16-30-21(31-34)25(36)4-5-25/h1-3,7,16,18-19,36H,4-6,8-15H2
InChIKeyAGXJFUGJJJCMOC-UHFFFAOYSA-N
XLogP4.58
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084281) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3cccc(SC(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is AGXJFUGJJJCMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c27-26(28,29)37-20-3-1-2-17(7-20)6-18-8-23(9-18)12-32(13-23)22(35)33-14-24(15-33)10-19(11-24)34-16-30-21(31-34)25(36)4-5-25/h1-3,7,16,18-19,36H,4-6,8-15H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 533.62 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).