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

C18H23F3N4OS — CID 164725733

IUPAC(2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(C)(C)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C18H23F3N4OS/c1-10-6-17(7-12(22-10)13-8-25(4)24-23-13)11-5-14(18(19,20)21)27-15(11)16(2,3)9-26-17/h5,8,10,12,22H,6-7,9H2,1-4H3/t10-,12-,17-/m0/s1
InChIKeyKYUBAUWUIKZOCI-ZMNCSTGQSA-N
MW400.47 g/mol
LogP3.91
Rot. Bonds1

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

(2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 164725733) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID164725733
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name(2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(C)(C)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C18H23F3N4OS/c1-10-6-17(7-12(22-10)13-8-25(4)24-23-13)11-5-14(18(19,20)21)27-15(11)16(2,3)9-26-17/h5,8,10,12,22H,6-7,9H2,1-4H3/t10-,12-,17-/m0/s1
InChIKeyKYUBAUWUIKZOCI-ZMNCSTGQSA-N
XLogP3.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[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',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine] (CID 164725733) is (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(C)(C)c1sc(C(F)(F)F)cc12.
What is the InChIKey of (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is KYUBAUWUIKZOCI-ZMNCSTGQSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-10-6-17(7-12(22-10)13-8-25(4)24-23-13)11-5-14(18(19,20)21)27-15(11)16(2,3)9-26-17/h5,8,10,12,22H,6-7,9H2,1-4H3/t10-,12-,17-/m0/s1.
What are the key properties of (2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4S,6'S)-2',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 400.47 g/mol, XLogP of 3.91, 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',7,7-trimethyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6H-thieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 164725733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).