[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C20H21F6N7OS — CID 171533188

IUPAC[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3nsc(C(F)(F)F)n3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C20H21F6N7OS/c21-19(22,23)14-27-10-33(29-14)12-4-18(5-12)8-32(9-18)16(34)31-6-17(7-31)2-11(3-17)1-13-28-15(35-30-13)20(24,25)26/h10-12H,1-9H2
InChIKeyKCXZCWGPQFVQMO-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.88
Rot. Bonds3

About [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533188) has the molecular formula C20H21F6N7OS and a molecular weight of 521.49 g/mol. Its IUPAC name is [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID171533188
Molecular FormulaC20H21F6N7OS
Molecular Weight521.49 g/mol
Exact Mass521.14
IUPAC Name[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3nsc(C(F)(F)F)n3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C20H21F6N7OS/c21-19(22,23)14-27-10-33(29-14)12-4-18(5-12)8-32(9-18)16(34)31-6-17(7-31)2-11(3-17)1-13-28-15(35-30-13)20(24,25)26/h10-12H,1-9H2
InChIKeyKCXZCWGPQFVQMO-UHFFFAOYSA-N
XLogP3.88
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

CID 169104927
CID 169104927
CID 169105063
CID 169105063
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CID 170565858
CID 171532992
CID 171532992
CID 171533010
CID 171533010
CID 171533061
CID 171533061
CID 171533068
CID 171533068
CID 171533080
CID 171533080
CID 171533107
CID 171533107
CID 171533121
CID 171533121
CID 171533134
CID 171533134
CID 171533138
CID 171533138

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171533188) is [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3nsc(C(F)(F)F)n3)C2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is KCXZCWGPQFVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N7OS/c21-19(22,23)14-27-10-33(29-14)12-4-18(5-12)8-32(9-18)16(34)31-6-17(7-31)2-11(3-17)1-13-28-15(35-30-13)20(24,25)26/h10-12H,1-9H2.
What are the key properties of [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 521.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171533188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).