7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

C18H22ClF3N2S — CID 168907261

IUPAC7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)c1Cl
InChIInChI=1S/C18H22ClF3N2S/c19-15-14(5-7-23-16(15)18(20,21)22)12-1-3-13(4-2-12)24-8-6-17(9-24)10-25-11-17/h5,7,12-13H,1-4,6,8-11H2
InChIKeyYLRBJUYEIMGQMR-UHFFFAOYSA-N
MW390.90 g/mol
LogP5.22
Rot. Bonds2

About 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168907261) has the molecular formula C18H22ClF3N2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168907261
Molecular FormulaC18H22ClF3N2S
Molecular Weight390.90 g/mol
Exact Mass390.11
IUPAC Name7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)c1Cl
InChIInChI=1S/C18H22ClF3N2S/c19-15-14(5-7-23-16(15)18(20,21)22)12-1-3-13(4-2-12)24-8-6-17(9-24)10-25-11-17/h5,7,12-13H,1-4,6,8-11H2
InChIKeyYLRBJUYEIMGQMR-UHFFFAOYSA-N
XLogP5.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane with MolForge

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Related Compounds

7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907178
7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907336
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907149
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
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
4-[8-[3-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69192086
4-[(5R)-7-(2-chloro-4-pyridinyl)-2,7-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 87856620
7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907187
7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907035

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (CID 168907261) is 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is FC(F)(F)c1nccc(C2CCC(N3CCC4(CSC4)C3)CC2)c1Cl.
What is the InChIKey of 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is YLRBJUYEIMGQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2S/c19-15-14(5-7-23-16(15)18(20,21)22)12-1-3-13(4-2-12)24-8-6-17(9-24)10-25-11-17/h5,7,12-13H,1-4,6,8-11H2.
What are the key properties of 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 390.90 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168907261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).