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

C28H24F3N7O — CID 58032599

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

N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide (PubChem CID 58032599) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide
• PubChem CID: 58032599
• Molecular Formula: C28H24F3N7O
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CCCCC3)nn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C28H24F3N7O/c1-17-23(33-2)24(19-13-11-18(16-32)12-14-19)38-27(37(17)22-10-6-9-21(15-22)28(29,30)31)35-26(36-38)34-25(39)20-7-4-3-5-8-20/h6,9-15,20,24H,3-5,7-8H2,1H3,(H,34,36,39)/t24-/m1/s1
• InChIKey: BFTZSQNVMHSIHB-XMMPIXPASA-N
• XLogP: 6.58
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide (CID 58032599) is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CCCCC3)nn2[C@@H]1c1ccc(C#N)cc1.

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

The InChIKey is BFTZSQNVMHSIHB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-17-23(33-2)24(19-13-11-18(16-32)12-14-19)38-27(37(17)22-10-6-9-21(15-22)28(29,30)31)35-26(36-38)34-25(39)20-7-4-3-5-8-20/h6,9-15,20,24H,3-5,7-8H2,1H3,(H,34,36,39)/t24-/m1/s1.

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

N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide has a molecular weight of 531.54 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 58032599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).