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

C18H21F3N4O — CID 168912517

IUPAC(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3N4O/c1-11-8-17(9-15(22-11)16-10-25(2)24-23-16)14-4-3-13(18(19,20)21)7-12(14)5-6-26-17/h3-4,7,10-11,15,22H,5-6,8-9H2,1-2H3/t11-,15-,17-/m0/s1
InChIKeyPGBXNHQORBPJPP-KCTSRDHCSA-N
MW366.39 g/mol
LogP3.12
Rot. Bonds1

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

(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 168912517) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID168912517
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3N4O/c1-11-8-17(9-15(22-11)16-10-25(2)24-23-16)14-4-3-13(18(19,20)21)7-12(14)5-6-26-17/h3-4,7,10-11,15,22H,5-6,8-9H2,1-2H3/t11-,15-,17-/m0/s1
InChIKeyPGBXNHQORBPJPP-KCTSRDHCSA-N
XLogP3.12
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 168912517) is (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1cc(C(F)(F)F)ccc12.
What is the InChIKey of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is PGBXNHQORBPJPP-KCTSRDHCSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-8-17(9-15(22-11)16-10-25(2)24-23-16)14-4-3-13(18(19,20)21)7-12(14)5-6-26-17/h3-4,7,10-11,15,22H,5-6,8-9H2,1-2H3/t11-,15-,17-/m0/s1.
What are the key properties of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 366.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-(trifluoromethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 168912517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).