N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide

C32H29FN2O2 — CID 71957999

About N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 71957999) has the molecular formula C32H29FN2O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
• PubChem CID: 71957999
• Molecular Formula: C32H29FN2O2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.22
• IUPAC Name: N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
• SMILES: Cc1cccc(CN(C(=O)C=Cc2ccccc2)c2ccc(CC(=O)NCc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C32H29FN2O2/c1-24-6-5-9-28(20-24)23-35(32(37)19-14-25-7-3-2-4-8-25)30-17-12-26(13-18-30)21-31(36)34-22-27-10-15-29(33)16-11-27/h2-20H,21-23H2,1H3,(H,34,36)
• InChIKey: MQIRBJJRYBFNIE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide (CID 71957999) is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide is Cc1cccc(CN(C(=O)C=Cc2ccccc2)c2ccc(CC(=O)NCc3ccc(F)cc3)cc2)c1.

What is the InChIKey of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide?

The InChIKey is MQIRBJJRYBFNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O2/c1-24-6-5-9-28(20-24)23-35(32(37)19-14-25-7-3-2-4-8-25)30-17-12-26(13-18-30)21-31(36)34-22-27-10-15-29(33)16-11-27/h2-20H,21-23H2,1H3,(H,34,36).

What are the key properties of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide?

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 492.59 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71957999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).