2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

C18H18F6N4O2S — CID 164725694

IUPAC2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H18F6N4O2S/c1-9-6-16(14-10(3-4-30-16)5-13(31-14)17(19,20)21)7-12(11-8-27(2)26-25-11)28(9)15(29)18(22,23)24/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16-/m0/s1
InChIKeyFGWAQLRGUVFKHB-HCYDYPBKSA-N
MW468.42 g/mol
LogP3.98
Rot. Bonds1

About 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 164725694) has the molecular formula C18H18F6N4O2S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-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,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
PubChem CID164725694
Molecular FormulaC18H18F6N4O2S
Molecular Weight468.42 g/mol
Exact Mass468.11
IUPAC Name2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H18F6N4O2S/c1-9-6-16(14-10(3-4-30-16)5-13(31-14)17(19,20)21)7-12(11-8-27(2)26-25-11)28(9)15(29)18(22,23)24/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16-/m0/s1
InChIKeyFGWAQLRGUVFKHB-HCYDYPBKSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-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,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-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,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (CID 164725694) is 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-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,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-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,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)sc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is FGWAQLRGUVFKHB-HCYDYPBKSA-N. The full InChI is InChI=1S/C18H18F6N4O2S/c1-9-6-16(14-10(3-4-30-16)5-13(31-14)17(19,20)21)7-12(11-8-27(2)26-25-11)28(9)15(29)18(22,23)24/h5,8-9,12H,3-4,6-7H2,1-2H3/t9-,12-,16-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 468.42 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2'S,6'S,7S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 164725694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).