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

C20H20F6N4O3 — CID 168912552

IUPAC2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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)OC[C@@H](O)c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H20F6N4O3/c1-10-6-18(13-4-3-11(19(21,22)23)5-12(13)16(31)9-33-18)7-15(14-8-29(2)28-27-14)30(10)17(32)20(24,25)26/h3-5,8,10,15-16,31H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1
InChIKeyIKEOUWBYASRYKH-LUUCLCGZSA-N
MW478.39 g/mol
LogP3.41
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone (PubChem CID 168912552) has the molecular formula C20H20F6N4O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone
PubChem CID168912552
Molecular FormulaC20H20F6N4O3
Molecular Weight478.39 g/mol
Exact Mass478.14
IUPAC Name2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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)OC[C@@H](O)c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H20F6N4O3/c1-10-6-18(13-4-3-11(19(21,22)23)5-12(13)16(31)9-33-18)7-15(14-8-29(2)28-27-14)30(10)17(32)20(24,25)26/h3-5,8,10,15-16,31H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1
InChIKeyIKEOUWBYASRYKH-LUUCLCGZSA-N
XLogP3.41
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone (CID 168912552) is 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-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)OC[C@@H](O)c1cc(C(F)(F)F)ccc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone?
The InChIKey is IKEOUWBYASRYKH-LUUCLCGZSA-N. The full InChI is InChI=1S/C20H20F6N4O3/c1-10-6-18(13-4-3-11(19(21,22)23)5-12(13)16(31)9-33-18)7-15(14-8-29(2)28-27-14)30(10)17(32)20(24,25)26/h3-5,8,10,15-16,31H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-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,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone has a molecular weight of 478.39 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,2'S,4S,6'S)-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 168912552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).