N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C40H37F3N4O3 — CID 90848249

About N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90848249) has the molecular formula C40H37F3N4O3 and a molecular weight of 678.76 g/mol. Its IUPAC name is N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 90848249
• Molecular Formula: C40H37F3N4O3
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.28
• IUPAC Name: N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccco2)CC1
• InChI: InChI=1S/C40H37F3N4O3/c41-40(42,43)34-18-13-30(14-19-34)15-20-38(48)47(28-32-11-16-33(17-12-32)36-10-4-5-21-44-36)37(27-31-7-2-1-3-8-31)39(49)46-24-22-45(23-25-46)29-35-9-6-26-50-35/h1-21,26,37H,22-25,27-29H2
• InChIKey: ZWSFCLXAMDCZDU-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 90848249) is N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccco2)CC1.

What is the InChIKey of N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZWSFCLXAMDCZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N4O3/c41-40(42,43)34-18-13-30(14-19-34)15-20-38(48)47(28-32-11-16-33(17-12-32)36-10-4-5-21-44-36)37(27-31-7-2-1-3-8-31)39(49)46-24-22-45(23-25-46)29-35-9-6-26-50-35/h1-21,26,37H,22-25,27-29H2.

What are the key properties of N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 678.76 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90848249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).