5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C26H28F3N5O4 — CID 123808744

About 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 123808744) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 123808744
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C24H27N5O2.C2HF3O2/c1-25-22-13-26-23(27-22)21(30)12-18-10-9-17(11-20(18)16-7-5-4-6-8-16)19-14-28(2)24(31)29(3)15-19;3-2(4,5)1(6)7/h7,9-11,13,19H,4-6,8,12,14-15H2,2-3H3,(H,26,27);(H,6,7)
• InChIKey: NOKOVXDPTUJCKA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 123808744) is 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is NOKOVXDPTUJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.C2HF3O2/c1-25-22-13-26-23(27-22)21(30)12-18-10-9-17(11-20(18)16-7-5-4-6-8-16)19-14-28(2)24(31)29(3)15-19;3-2(4,5)1(6)7/h7,9-11,13,19H,4-6,8,12,14-15H2,2-3H3,(H,26,27);(H,6,7).

What are the key properties of 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?

5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123808744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).