[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

C27H32F3N5O2S — CID 166084310

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CCC(Cc3ccc(SC(F)(F)F)cc3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C27H32F3N5O2S/c28-27(29,30)38-21-3-1-18(2-4-21)9-19-5-6-24(10-19)13-33(14-24)23(36)34-15-25(16-34)11-20(12-25)35-17-31-22(32-35)26(37)7-8-26/h1-4,17,19-20,37H,5-16H2
InChIKeyROAMDGGOXKHJHO-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.97
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 166084310) has the molecular formula C27H32F3N5O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID166084310
Molecular FormulaC27H32F3N5O2S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESO=C(N1CC2(CCC(Cc3ccc(SC(F)(F)F)cc3)C2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C27H32F3N5O2S/c28-27(29,30)38-21-3-1-18(2-4-21)9-19-5-6-24(10-19)13-33(14-24)23(36)34-15-25(16-34)11-20(12-25)35-17-31-22(32-35)26(37)7-8-26/h1-4,17,19-20,37H,5-16H2
InChIKeyROAMDGGOXKHJHO-UHFFFAOYSA-N
XLogP4.97
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.97
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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 166084310) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is O=C(N1CC2(CCC(Cc3ccc(SC(F)(F)F)cc3)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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is ROAMDGGOXKHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c28-27(29,30)38-21-3-1-18(2-4-21)9-19-5-6-24(10-19)13-33(14-24)23(36)34-15-25(16-34)11-20(12-25)35-17-31-22(32-35)26(37)7-8-26/h1-4,17,19-20,37H,5-16H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 547.65 g/mol, XLogP of 4.97, 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-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 166084310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).