2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide

C27H23FN2O3 — CID 162787156

IUPAC2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide
SMILESCC1=CC(=O)C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C27H23FN2O3/c1-17-16-22(31)25(27(33)30-21-10-6-3-7-11-21)24(18-12-14-19(28)15-13-18)23(17)26(32)29-20-8-4-2-5-9-20/h2-16,23-25H,1H3,(H,29,32)(H,30,33)
InChIKeyMNAJMYPSQAAHPQ-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.95
Rot. Bonds5

About 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide

2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide (PubChem CID 162787156) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide
PubChem CID162787156
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide
SMILESCC1=CC(=O)C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C27H23FN2O3/c1-17-16-22(31)25(27(33)30-21-10-6-3-7-11-21)24(18-12-14-19(28)15-13-18)23(17)26(32)29-20-8-4-2-5-9-20/h2-16,23-25H,1H3,(H,29,32)(H,30,33)
InChIKeyMNAJMYPSQAAHPQ-UHFFFAOYSA-N
XLogP4.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide (CID 162787156) is 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide is CC1=CC(=O)C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)C1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide?
The InChIKey is MNAJMYPSQAAHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-17-16-22(31)25(27(33)30-21-10-6-3-7-11-21)24(18-12-14-19(28)15-13-18)23(17)26(32)29-20-8-4-2-5-9-20/h2-16,23-25H,1H3,(H,29,32)(H,30,33).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide?
2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide is sourced from PubChem (CID 162787156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).