7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C17H24F3N3O2S — CID 168907011

IUPAC7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C17H24F3N3O2S/c1-22-14(8-15(21-22)17(18,19)20)12-2-4-13(5-3-12)23-7-6-16(9-23)10-26(24,25)11-16/h8,12-13H,2-7,9-11H2,1H3
InChIKeyAXBCAZZTBOWILA-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.59
Rot. Bonds2

About 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907011) has the molecular formula C17H24F3N3O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907011
Molecular FormulaC17H24F3N3O2S
Molecular Weight391.46 g/mol
Exact Mass391.15
IUPAC Name7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1
InChIInChI=1S/C17H24F3N3O2S/c1-22-14(8-15(21-22)17(18,19)20)12-2-4-13(5-3-12)23-7-6-16(9-23)10-26(24,25)11-16/h8,12-13H,2-7,9-11H2,1H3
InChIKeyAXBCAZZTBOWILA-UHFFFAOYSA-N
XLogP2.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907011) is 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is Cn1nc(C(F)(F)F)cc1C1CCC(N2CCC3(C2)CS(=O)(=O)C3)CC1.
What is the InChIKey of 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is AXBCAZZTBOWILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S/c1-22-14(8-15(21-22)17(18,19)20)12-2-4-13(5-3-12)23-7-6-16(9-23)10-26(24,25)11-16/h8,12-13H,2-7,9-11H2,1H3.
What are the key properties of 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 391.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).