(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene

C43H49F3N4O2 — CID 143444414

About (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene

(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene (PubChem CID 143444414) has the molecular formula C43H49F3N4O2 and a molecular weight of 710.88 g/mol. Its IUPAC name is (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene
• PubChem CID: 143444414
• Molecular Formula: C43H49F3N4O2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.38
• IUPAC Name: (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene
• SMILES: C=CC.CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccncc3)CC2)cc1
• InChI: InChI=1S/C40H43F3N4O2.C3H6/c1-2-3-5-8-31-11-13-34(14-12-31)30-47(38(48)20-17-32-15-18-35(19-16-32)40(41,42)43)37(29-33-9-6-4-7-10-33)39(49)46-27-25-45(26-28-46)36-21-23-44-24-22-36;1-3-2/h4,6-7,9-24,37H,2-3,5,8,25-30H2,1H3;3H,1H2,2H3/b20-17+;/t37-;/m0./s1
• InChIKey: DRVDFXQLHVVYBL-REYOJPLXSA-N
• XLogP: 9.03
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene?

The IUPAC name of (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene (CID 143444414) is (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene.

What is the SMILES notation for (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene?

The canonical SMILES for (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene is C=CC.CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccncc3)CC2)cc1.

What is the InChIKey of (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene?

The InChIKey is DRVDFXQLHVVYBL-REYOJPLXSA-N. The full InChI is InChI=1S/C40H43F3N4O2.C3H6/c1-2-3-5-8-31-11-13-34(14-12-31)30-47(38(48)20-17-32-15-18-35(19-16-32)40(41,42)43)37(29-33-9-6-4-7-10-33)39(49)46-27-25-45(26-28-46)36-21-23-44-24-22-36;1-3-2/h4,6-7,9-24,37H,2-3,5,8,25-30H2,1H3;3H,1H2,2H3/b20-17+;/t37-;/m0./s1.

What are the key properties of (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene?

(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene has a molecular weight of 710.88 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;prop-1-ene is sourced from PubChem (CID 143444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).