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

C18H21F3N4O2 — CID 168912528

IUPAC(1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OC[C@H](O)c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3N4O2/c1-10-6-17(7-14(22-10)15-8-25(2)24-23-15)13-4-3-11(18(19,20)21)5-12(13)16(26)9-27-17/h3-5,8,10,14,16,22,26H,6-7,9H2,1-2H3/t10-,14-,16-,17-/m0/s1
InChIKeyWAVHDINWAOHNIU-GPISYNIWSA-N
MW382.39 g/mol
LogP2.61
Rot. Bonds1

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

(1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol (PubChem CID 168912528) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
PubChem CID168912528
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name(1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OC[C@H](O)c1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3N4O2/c1-10-6-17(7-14(22-10)15-8-25(2)24-23-15)13-4-3-11(18(19,20)21)5-12(13)16(26)9-27-17/h3-5,8,10,14,16,22,26H,6-7,9H2,1-2H3/t10-,14-,16-,17-/m0/s1
InChIKeyWAVHDINWAOHNIU-GPISYNIWSA-N
XLogP2.61
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The IUPAC name of (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol (CID 168912528) is (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol.
What is the SMILES notation for (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The canonical SMILES for (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OC[C@H](O)c1cc(C(F)(F)F)ccc12.
What is the InChIKey of (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The InChIKey is WAVHDINWAOHNIU-GPISYNIWSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-10-6-17(7-14(22-10)15-8-25(2)24-23-15)13-4-3-11(18(19,20)21)5-12(13)16(26)9-27-17/h3-5,8,10,14,16,22,26H,6-7,9H2,1-2H3/t10-,14-,16-,17-/m0/s1.
What are the key properties of (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
(1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol has a molecular weight of 382.39 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,4R,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol is sourced from PubChem (CID 168912528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).