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

C19H22BF3N4O4 — CID 172552025

IUPAC[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(B(O)O)ccc12
InChIInChI=1S/C19H22BF3N4O4/c1-11-8-18(14-4-3-13(20(29)30)7-12(14)5-6-31-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16,29-30H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyMQMFJRYPFNSPJU-PBQZTSCYSA-N
MW438.22 g/mol
LogP0.58
Rot. Bonds2

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

[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid (PubChem CID 172552025) has the molecular formula C19H22BF3N4O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid.

Molecular Properties

Compound Name[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid
PubChem CID172552025
Molecular FormulaC19H22BF3N4O4
Molecular Weight438.22 g/mol
Exact Mass438.17
IUPAC Name[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(B(O)O)ccc12
InChIInChI=1S/C19H22BF3N4O4/c1-11-8-18(14-4-3-13(20(29)30)7-12(14)5-6-31-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16,29-30H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1
InChIKeyMQMFJRYPFNSPJU-PBQZTSCYSA-N
XLogP0.58
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid?
The IUPAC name of [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid (CID 172552025) is [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid.
What is the SMILES notation for [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid?
The canonical SMILES for [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1C(=O)C(F)(F)F)OCCc1cc(B(O)O)ccc12.
What is the InChIKey of [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid?
The InChIKey is MQMFJRYPFNSPJU-PBQZTSCYSA-N. The full InChI is InChI=1S/C19H22BF3N4O4/c1-11-8-18(14-4-3-13(20(29)30)7-12(14)5-6-31-18)9-16(15-10-26(2)25-24-15)27(11)17(28)19(21,22)23/h3-4,7,10-11,16,29-30H,5-6,8-9H2,1-2H3/t11-,16-,18-/m0/s1.
What are the key properties of [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid?
[(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid has a molecular weight of 438.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]boronic acid is sourced from PubChem (CID 172552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).