benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate

C29H20F3N7O2 — CID 58032591

About benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate

benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate (PubChem CID 58032591) has the molecular formula C29H20F3N7O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
• PubChem CID: 58032591
• Molecular Formula: C29H20F3N7O2
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.16
• IUPAC Name: benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)OCc3ccccc3)nn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H20F3N7O2/c1-18-24(34-2)25(21-13-11-19(16-33)12-14-21)39-27(38(18)23-10-6-9-22(15-23)29(30,31)32)35-26(37-39)36-28(40)41-17-20-7-4-3-5-8-20/h3-15,25H,17H2,1H3,(H,36,37,40)/t25-/m1/s1
• InChIKey: QUIIXUXOTWTCPH-RUZDIDTESA-N
• XLogP: 6.81
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?

The IUPAC name of benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate (CID 58032591) is benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?

The canonical SMILES for benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)OCc3ccccc3)nn2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?

The InChIKey is QUIIXUXOTWTCPH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H20F3N7O2/c1-18-24(34-2)25(21-13-11-19(16-33)12-14-21)39-27(38(18)23-10-6-9-22(15-23)29(30,31)32)35-26(37-39)36-28(40)41-17-20-7-4-3-5-8-20/h3-15,25H,17H2,1H3,(H,36,37,40)/t25-/m1/s1.

What are the key properties of benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate?

benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate has a molecular weight of 555.52 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 58032591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).