7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

C17H22F3N3S — CID 168907178

IUPAC7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)n1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-5-14(22-15)12-1-3-13(4-2-12)23-8-6-16(9-23)10-24-11-16/h5,7,12-13H,1-4,6,8-11H2
InChIKeyUJGOQPMPPBZOED-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.96
Rot. Bonds2

About 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168907178) has the molecular formula C17H22F3N3S and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168907178
Molecular FormulaC17H22F3N3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Name7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)n1
InChIInChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-5-14(22-15)12-1-3-13(4-2-12)23-8-6-16(9-23)10-24-11-16/h5,7,12-13H,1-4,6,8-11H2
InChIKeyUJGOQPMPPBZOED-UHFFFAOYSA-N
XLogP3.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane with MolForge

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Related Compounds

7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907261
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907336
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
CID 168907006
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
CID 168907043
7-cyclohexyl-2-thia-7-azaspiro[3.4]octane;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906945
2-(4-cyclobutylpyrimidin-2-yl)propan-2-amine
CID 116897705
2-tert-butyl-4-cyclopropylpyrimidine
CID 58088107
(2,4-dihydroxyphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 15940963
4-[8-[3-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69192086
7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907187

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (CID 168907178) is 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is FC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)n1.
What is the InChIKey of 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is UJGOQPMPPBZOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3S/c18-17(19,20)15-21-7-5-14(22-15)12-1-3-13(4-2-12)23-8-6-16(9-23)10-24-11-16/h5,7,12-13H,1-4,6,8-11H2.
What are the key properties of 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 357.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168907178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).