2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

C15H15F6NO3S — CID 169139591

IUPAC2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C15H15F6NO3S/c1-7-5-13(2-3-22(7)12(24)15(19,20)21)11-8(9(23)6-25-13)4-10(26-11)14(16,17)18/h4,7,9,23H,2-3,5-6H2,1H3/t7-,9+,13+/m0/s1
InChIKeyJRSUBSIYBAOHEX-WIMUKIRHSA-N
MW403.34 g/mol
LogP3.60
Rot. Bonds

About 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 169139591) has the molecular formula C15H15F6NO3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
PubChem CID169139591
Molecular FormulaC15H15F6NO3S
Molecular Weight403.34 g/mol
Exact Mass403.07
IUPAC Name2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C15H15F6NO3S/c1-7-5-13(2-3-22(7)12(24)15(19,20)21)11-8(9(23)6-25-13)4-10(26-11)14(16,17)18/h4,7,9,23H,2-3,5-6H2,1H3/t7-,9+,13+/m0/s1
InChIKeyJRSUBSIYBAOHEX-WIMUKIRHSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (CID 169139591) is 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is C[C@H]1C[C@@]2(CCN1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is JRSUBSIYBAOHEX-WIMUKIRHSA-N. The full InChI is InChI=1S/C15H15F6NO3S/c1-7-5-13(2-3-22(7)12(24)15(19,20)21)11-8(9(23)6-25-13)4-10(26-11)14(16,17)18/h4,7,9,23H,2-3,5-6H2,1H3/t7-,9+,13+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 403.34 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 169139591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).