7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

C18H22ClF3N2S — CID 168907336

IUPAC7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1cnc(C2CCC(N3CCC4(CSC4)C3)CC2)c(Cl)c1
InChIInChI=1S/C18H22ClF3N2S/c19-15-7-13(18(20,21)22)8-23-16(15)12-1-3-14(4-2-12)24-6-5-17(9-24)10-25-11-17/h7-8,12,14H,1-6,9-11H2
InChIKeyBGONXTTYHWBWRY-UHFFFAOYSA-N
MW390.90 g/mol
LogP5.22
Rot. Bonds2

About 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane

7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168907336) has the molecular formula C18H22ClF3N2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168907336
Molecular FormulaC18H22ClF3N2S
Molecular Weight390.90 g/mol
Exact Mass390.11
IUPAC Name7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
SMILESFC(F)(F)c1cnc(C2CCC(N3CCC4(CSC4)C3)CC2)c(Cl)c1
InChIInChI=1S/C18H22ClF3N2S/c19-15-7-13(18(20,21)22)8-23-16(15)12-1-3-14(4-2-12)24-6-5-17(9-24)10-25-11-17/h7-8,12,14H,1-6,9-11H2
InChIKeyBGONXTTYHWBWRY-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-5-(trifluoromethyl)-2-pyridinyl]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
7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906938
7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907178
7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907149
7-[4-[5-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907035
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
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-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169160933
7-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907187
7-cyclohexyl-2-thia-7-azaspiro[3.4]octane;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906945

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane (CID 168907336) is 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is FC(F)(F)c1cnc(C2CCC(N3CCC4(CSC4)C3)CC2)c(Cl)c1.
What is the InChIKey of 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is BGONXTTYHWBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2S/c19-15-7-13(18(20,21)22)8-23-16(15)12-1-3-14(4-2-12)24-6-5-17(9-24)10-25-11-17/h7-8,12,14H,1-6,9-11H2.
What are the key properties of 7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane?
7-[4-[3-chloro-5-(trifluoromethyl)-2-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-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168907336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).