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

C23H18F3N3O5S — CID 4249334

IUPAC1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C(c1cccs1)C1C(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccccc2)C1(O)C(F)(F)F
InChIInChI=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)
InChIKeyDONVXUILRUNPBH-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.67
Rot. Bonds6

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 Name1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4249334
Molecular FormulaC23H18F3N3O5S
Molecular Weight505.47 g/mol
Exact Mass505.09
IUPAC Name1-benzyl-6-hydroxy-4-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C(c1cccs1)C1C(c2ccc([N+](=O)[O-])cc2)NC(=O)N(Cc2ccccc2)C1(O)C(F)(F)F
InChIInChI=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)
InChIKeyDONVXUILRUNPBH-UHFFFAOYSA-N
XLogP4.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).