7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C19H24F3NO2S — CID 168907187

IUPAC7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4ccc(C(F)(F)F)cc4)CC3)C2)C1
InChIInChI=1S/C19H24F3NO2S/c20-19(21,22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)23-10-9-18(11-23)12-26(24,25)13-18/h1-2,5-6,15,17H,3-4,7-13H2
InChIKeyGDYHFMSCDNKCMY-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.85
Rot. Bonds2

About 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907187) has the molecular formula C19H24F3NO2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907187
Molecular FormulaC19H24F3NO2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCC(c4ccc(C(F)(F)F)cc4)CC3)C2)C1
InChIInChI=1S/C19H24F3NO2S/c20-19(21,22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)23-10-9-18(11-23)12-26(24,25)13-18/h1-2,5-6,15,17H,3-4,7-13H2
InChIKeyGDYHFMSCDNKCMY-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907035
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907137
7-cyclopentyl-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907014
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907122
7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907149
7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906938
7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907503
7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906956
(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-[1-[4-(trifluoromethyl)phenoxy]cyclopentyl]methanone
CID 168907554
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907187) is 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCC(c4ccc(C(F)(F)F)cc4)CC3)C2)C1.
What is the InChIKey of 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is GDYHFMSCDNKCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO2S/c20-19(21,22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)23-10-9-18(11-23)12-26(24,25)13-18/h1-2,5-6,15,17H,3-4,7-13H2.
What are the key properties of 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 387.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).