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

C17H21F3N4OS — CID 164725813

IUPAC(2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC1CO[C@@]2(C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)c2cc(C(F)(F)F)sc21
InChIInChI=1S/C17H21F3N4OS/c1-9-8-25-16(11-4-14(17(18,19)20)26-15(9)11)5-10(2)21-12(6-16)13-7-24(3)23-22-13/h4,7,9-10,12,21H,5-6,8H2,1-3H3/t9?,10-,12-,16-/m0/s1
InChIKeyBOXRMGOMVBACFM-XNPSPHGNSA-N
MW386.44 g/mol
LogP3.74
Rot. Bonds1

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

(2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 164725813) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID164725813
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name(2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC1CO[C@@]2(C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)c2cc(C(F)(F)F)sc21
InChIInChI=1S/C17H21F3N4OS/c1-9-8-25-16(11-4-14(17(18,19)20)26-15(9)11)5-10(2)21-12(6-16)13-7-24(3)23-22-13/h4,7,9-10,12,21H,5-6,8H2,1-3H3/t9?,10-,12-,16-/m0/s1
InChIKeyBOXRMGOMVBACFM-XNPSPHGNSA-N
XLogP3.74
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 164725813) is (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CC1CO[C@@]2(C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)c2cc(C(F)(F)F)sc21.
What is the InChIKey of (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is BOXRMGOMVBACFM-XNPSPHGNSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-9-8-25-16(11-4-14(17(18,19)20)26-15(9)11)5-10(2)21-12(6-16)13-7-24(3)23-22-13/h4,7,9-10,12,21H,5-6,8H2,1-3H3/t9?,10-,12-,16-/m0/s1.
What are the key properties of (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 386.44 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S)-2',7-dimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 164725813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).