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

C17H21F3N4O2S — CID 164726114

IUPAC[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OCCc1c2sc(C(F)(F)F)c1CO
InChIInChI=1S/C17H21F3N4O2S/c1-9-5-16(6-12(21-9)13-7-24(2)23-22-13)14-10(3-4-26-16)11(8-25)15(27-14)17(18,19)20/h7,9,12,21,25H,3-6,8H2,1-2H3/t9-,12-,16?/m0/s1
InChIKeyVRACAZSNIATUQH-SSIRTSJXSA-N
MW402.44 g/mol
LogP2.67
Rot. Bonds2

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

[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 164726114) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

Compound Name[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
PubChem CID164726114
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OCCc1c2sc(C(F)(F)F)c1CO
InChIInChI=1S/C17H21F3N4O2S/c1-9-5-16(6-12(21-9)13-7-24(2)23-22-13)14-10(3-4-26-16)11(8-25)15(27-14)17(18,19)20/h7,9,12,21,25H,3-6,8H2,1-2H3/t9-,12-,16?/m0/s1
InChIKeyVRACAZSNIATUQH-SSIRTSJXSA-N
XLogP2.67
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The IUPAC name of [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 164726114) is [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.
What is the SMILES notation for [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The canonical SMILES for [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OCCc1c2sc(C(F)(F)F)c1CO.
What is the InChIKey of [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The InChIKey is VRACAZSNIATUQH-SSIRTSJXSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-9-5-16(6-12(21-9)13-7-24(2)23-22-13)14-10(3-4-26-16)11(8-25)15(27-14)17(18,19)20/h7,9,12,21,25H,3-6,8H2,1-2H3/t9-,12-,16?/m0/s1.
What are the key properties of [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
[(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 402.44 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 164726114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).