7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide

C17H21F4N3OS — CID 168907353

IUPAC7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
SMILESO=S1CC2(CCN(C3CCN(c4ncc(F)cc4C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C17H21F4N3OS/c18-12-7-14(17(19,20)21)15(22-8-12)23-4-1-13(2-5-23)24-6-3-16(9-24)10-26(25)11-16/h7-8,13H,1-6,9-11H2
InChIKeyGHTJBDIAMOLGFN-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.66
Rot. Bonds2

About 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide

7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide (PubChem CID 168907353) has the molecular formula C17H21F4N3OS and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide.

Molecular Properties

Compound Name7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
PubChem CID168907353
Molecular FormulaC17H21F4N3OS
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
SMILESO=S1CC2(CCN(C3CCN(c4ncc(F)cc4C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C17H21F4N3OS/c18-12-7-14(17(19,20)21)15(22-8-12)23-4-1-13(2-5-23)24-6-3-16(9-24)10-26(25)11-16/h7-8,13H,1-6,9-11H2
InChIKeyGHTJBDIAMOLGFN-UHFFFAOYSA-N
XLogP2.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide with MolForge

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Related Compounds

7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906938
4-[8-[3-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69192086
8-cyclohexyl-2λ4-thia-8-azaspiro[3.5]nonane 2-oxide
CID 168907021
4-[8-(5-chloro-3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69161071
7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
CID 168907252
7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
CID 168907198
ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
CID 168907006
2-(azetidin-1-yl)-5-methyl-3-(trifluoromethyl)pyridine
CID 130243856
4-[(5R)-7-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69492776
5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
7-(3-bicyclo[3.1.0]hexanyl)-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
CID 168906730
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238

Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The IUPAC name of 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide (CID 168907353) is 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide.
What is the SMILES notation for 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The canonical SMILES for 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide is O=S1CC2(CCN(C3CCN(c4ncc(F)cc4C(F)(F)F)CC3)C2)C1.
What is the InChIKey of 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The InChIKey is GHTJBDIAMOLGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3OS/c18-12-7-14(17(19,20)21)15(22-8-12)23-4-1-13(2-5-23)24-6-3-16(9-24)10-26(25)11-16/h7-8,13H,1-6,9-11H2.
What are the key properties of 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide has a molecular weight of 391.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide is sourced from PubChem (CID 168907353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).