1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one

C23H18F3N3O5S — CID 4249334

About 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one

1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4249334) has the molecular formula C23H18F3N3O5S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 4249334
• Molecular Formula: C23H18F3N3O5S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.09
• IUPAC Name: 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C(c1cccs1)C1C(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccccc2)C1(O)C(F)(F)F
• InChI: InChI=1S/C23H18F3N3O5S/c24-23(25,26)22(32)18(20(30)17-7-4-12-35-17)19(15-8-10-16(11-9-15)29(33)34)27-21(31)28(22)13-14-5-2-1-3-6-14/h1-12,18-19,32H,13H2,(H,27,31)
• InChIKey: DONVXUILRUNPBH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 4249334) is 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is O=C(c1cccs1)C1C(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccccc2)C1(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is DONVXUILRUNPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O5S/c24-23(25,26)22(32)18(20(30)17-7-4-12-35-17)19(15-8-10-16(11-9-15)29(33)34)27-21(31)28(22)13-14-5-2-1-3-6-14/h1-12,18-19,32H,13H2,(H,27,31).

What are the key properties of 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?

1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 505.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4249334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).