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

C18H18F6N4O3S — CID 164725669

IUPAC2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C18H18F6N4O3S/c1-8-4-16(9-3-13(17(19,20)21)32-14(9)12(29)7-31-16)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,29H,4-5,7H2,1-2H3/t8-,11-,12+,16?/m0/s1
InChIKeyKTWFSJRUUTUIQL-VRGCCCIPSA-N
MW484.42 g/mol
LogP3.47
Rot. Bonds1

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

2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone (PubChem CID 164725669) has the molecular formula C18H18F6N4O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
PubChem CID164725669
Molecular FormulaC18H18F6N4O3S
Molecular Weight484.42 g/mol
Exact Mass484.10
IUPAC Name2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C18H18F6N4O3S/c1-8-4-16(9-3-13(17(19,20)21)32-14(9)12(29)7-31-16)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,29H,4-5,7H2,1-2H3/t8-,11-,12+,16?/m0/s1
InChIKeyKTWFSJRUUTUIQL-VRGCCCIPSA-N
XLogP3.47
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-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,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone (CID 164725669) is 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1sc(C(F)(F)F)cc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The InChIKey is KTWFSJRUUTUIQL-VRGCCCIPSA-N. The full InChI is InChI=1S/C18H18F6N4O3S/c1-8-4-16(9-3-13(17(19,20)21)32-14(9)12(29)7-31-16)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,29H,4-5,7H2,1-2H3/t8-,11-,12+,16?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone has a molecular weight of 484.42 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2'S,6'S,7R)-7-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 164725669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).