2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone

C20H20F6N4O2 — CID 168912688

IUPAC2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H20F6N4O2/c1-11-8-18(14-4-3-13(19(21,22)23)7-12(14)5-6-32-18)9-16(15-10-29(2)28-27-15)30(11)17(31)20(24,25)26/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyXUMVXDARINSHSI-PBQZTSCYSA-N
MW462.39 g/mol
LogP3.92
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone

2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone (PubChem CID 168912688) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone
PubChem CID168912688
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H20F6N4O2/c1-11-8-18(14-4-3-13(19(21,22)23)7-12(14)5-6-32-18)9-16(15-10-29(2)28-27-15)30(11)17(31)20(24,25)26/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyXUMVXDARINSHSI-PBQZTSCYSA-N
XLogP3.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone (CID 168912688) is 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(C(F)(F)F)ccc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone?
The InChIKey is XUMVXDARINSHSI-PBQZTSCYSA-N. The full InChI is InChI=1S/C20H20F6N4O2/c1-11-8-18(14-4-3-13(19(21,22)23)7-12(14)5-6-32-18)9-16(15-10-29(2)28-27-15)30(11)17(31)20(24,25)26/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone has a molecular weight of 462.39 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 168912688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).