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

C16H17F5N4OS — CID 164725693

IUPAC2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCn1cc(C2CC3(CC(C(F)F)N2)OCCc2cc(C(F)(F)F)sc23)nn1
InChIInChI=1S/C16H17F5N4OS/c1-25-7-11(23-24-25)9-5-15(6-10(22-9)14(17)18)13-8(2-3-26-15)4-12(27-13)16(19,20)21/h4,7,9-10,14,22H,2-3,5-6H2,1H3
InChIKeyYZUCAXUHMGJGQM-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.42
Rot. Bonds2

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

2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725693) has the molecular formula C16H17F5N4OS and a molecular weight of 408.40 g/mol. Its IUPAC name is 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725693
Molecular FormulaC16H17F5N4OS
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCn1cc(C2CC3(CC(C(F)F)N2)OCCc2cc(C(F)(F)F)sc23)nn1
InChIInChI=1S/C16H17F5N4OS/c1-25-7-11(23-24-25)9-5-15(6-10(22-9)14(17)18)13-8(2-3-26-15)4-12(27-13)16(19,20)21/h4,7,9-10,14,22H,2-3,5-6H2,1H3
InChIKeyYZUCAXUHMGJGQM-UHFFFAOYSA-N
XLogP3.42
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725693) is 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cn1cc(C2CC3(CC(C(F)F)N2)OCCc2cc(C(F)(F)F)sc23)nn1.
What is the InChIKey of 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is YZUCAXUHMGJGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N4OS/c1-25-7-11(23-24-25)9-5-15(6-10(22-9)14(17)18)13-8(2-3-26-15)4-12(27-13)16(19,20)21/h4,7,9-10,14,22H,2-3,5-6H2,1H3.
What are the key properties of 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 408.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).