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

C19H20ClF3N4O3 — CID 168912623

IUPAC1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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)OC[C@@H](O)c1cc(Cl)ccc12
InChIInChI=1S/C19H20ClF3N4O3/c1-10-6-18(13-4-3-11(20)5-12(13)16(28)9-30-18)7-15(14-8-26(2)25-24-14)27(10)17(29)19(21,22)23/h3-5,8,10,15-16,28H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1
InChIKeyXNPKMOMHDDRLAM-LUUCLCGZSA-N
MW444.84 g/mol
LogP3.04
Rot. Bonds1

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

1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 168912623) has the molecular formula C19H20ClF3N4O3 and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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,4S,6'S)-6-chloro-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID168912623
Molecular FormulaC19H20ClF3N4O3
Molecular Weight444.84 g/mol
Exact Mass444.12
IUPAC Name1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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)OC[C@@H](O)c1cc(Cl)ccc12
InChIInChI=1S/C19H20ClF3N4O3/c1-10-6-18(13-4-3-11(20)5-12(13)16(28)9-30-18)7-15(14-8-26(2)25-24-14)27(10)17(29)19(21,22)23/h3-5,8,10,15-16,28H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1
InChIKeyXNPKMOMHDDRLAM-LUUCLCGZSA-N
XLogP3.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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,4S,6'S)-6-chloro-4-hydroxy-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,4S,6'S)-6-chloro-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 168912623) is 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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,4S,6'S)-6-chloro-4-hydroxy-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,4S,6'S)-6-chloro-4-hydroxy-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)OC[C@@H](O)c1cc(Cl)ccc12.
What is the InChIKey of 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is XNPKMOMHDDRLAM-LUUCLCGZSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3/c1-10-6-18(13-4-3-11(20)5-12(13)16(28)9-30-18)7-15(14-8-26(2)25-24-14)27(10)17(29)19(21,22)23/h3-5,8,10,15-16,28H,6-7,9H2,1-2H3/t10-,15-,16+,18-/m0/s1.
What are the key properties of 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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 444.84 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2'S,4S,6'S)-6-chloro-4-hydroxy-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 168912623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).