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

C19H20ClF3N4O2 — CID 168912555

IUPAC1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)ccc12
InChIInChI=1S/C19H20ClF3N4O2/c1-11-8-18(14-4-3-13(20)7-12(14)5-6-29-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyXHAPGARBKNXFNP-PBQZTSCYSA-N
MW428.84 g/mol
LogP3.55
Rot. Bonds1

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

1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 168912555) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID168912555
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)ccc12
InChIInChI=1S/C19H20ClF3N4O2/c1-11-8-18(14-4-3-13(20)7-12(14)5-6-29-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyXHAPGARBKNXFNP-PBQZTSCYSA-N
XLogP3.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 168912555) is 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(Cl)ccc12.
What is the InChIKey of 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is XHAPGARBKNXFNP-PBQZTSCYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-11-8-18(14-4-3-13(20)7-12(14)5-6-29-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1.
What are the key properties of 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 428.84 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168912555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).