ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane

C22H36F3N3S — CID 168907006

IUPACethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
SMILESCC.CCC.FC(F)(F)c1ccc(N2CCC(N3CCC4(CSC4)C3)CC2)cn1
InChIInChI=1S/C17H22F3N3S.C3H8.C2H6/c18-17(19,20)15-2-1-14(9-21-15)22-6-3-13(4-7-22)23-8-5-16(10-23)11-24-12-16;1-3-2;1-2/h1-2,9,13H,3-8,10-12H2;3H2,1-2H3;1-2H3
InChIKeyLZJJZKOKBWUDNR-UHFFFAOYSA-N
MW431.61 g/mol
LogP5.95
Rot. Bonds2

About ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane

ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane (PubChem CID 168907006) has the molecular formula C22H36F3N3S and a molecular weight of 431.61 g/mol. Its IUPAC name is ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane.

Molecular Properties

Compound Nameethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
PubChem CID168907006
Molecular FormulaC22H36F3N3S
Molecular Weight431.61 g/mol
Exact Mass431.26
IUPAC Nameethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
SMILESCC.CCC.FC(F)(F)c1ccc(N2CCC(N3CCC4(CSC4)C3)CC2)cn1
InChIInChI=1S/C17H22F3N3S.C3H8.C2H6/c18-17(19,20)15-2-1-14(9-21-15)22-6-3-13(4-7-22)23-8-5-16(10-23)11-24-12-16;1-3-2;1-2/h1-2,9,13H,3-8,10-12H2;3H2,1-2H3;1-2H3
InChIKeyLZJJZKOKBWUDNR-UHFFFAOYSA-N
XLogP5.95
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane with MolForge

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Related Compounds

[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanol
CID 169180436
7-cyclohexyl-2-thia-7-azaspiro[3.4]octane;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906945
[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methanol
CID 169180430
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907178
7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907261
5-[4-(3-tert-butyl-3-fluoropyrrolidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748323
N,2,2-trimethyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]propanamide
CID 171326504
N-[[4-fluoro-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methyl]acetamide
CID 165431838
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
CID 168907043
2-fluoro-5-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]pyridine
CID 139451745
4-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
CID 146140419

Frequently Asked Questions

What is the IUPAC name of ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane?
The IUPAC name of ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane (CID 168907006) is ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane.
What is the SMILES notation for ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane?
The canonical SMILES for ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane is CC.CCC.FC(F)(F)c1ccc(N2CCC(N3CCC4(CSC4)C3)CC2)cn1.
What is the InChIKey of ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane?
The InChIKey is LZJJZKOKBWUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3S.C3H8.C2H6/c18-17(19,20)15-2-1-14(9-21-15)22-6-3-13(4-7-22)23-8-5-16(10-23)11-24-12-16;1-3-2;1-2/h1-2,9,13H,3-8,10-12H2;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane?
ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane has a molecular weight of 431.61 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane is sourced from PubChem (CID 168907006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).