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

C44H43F3N4O2 — CID 67005453

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

N-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67005453) has the molecular formula C44H43F3N4O2 and a molecular weight of 716.85 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67005453
• Molecular Formula: C44H43F3N4O2
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.33
• IUPAC Name: N-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(-c4ccccn4)cc3)C(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C44H43F3N4O2/c1-2-33-11-13-36(14-12-33)31-49-26-28-50(29-27-49)43(53)41(30-35-8-4-3-5-9-35)51(32-37-15-20-38(21-16-37)40-10-6-7-25-48-40)42(52)24-19-34-17-22-39(23-18-34)44(45,46)47/h3-25,41H,2,26-32H2,1H3/t41-/m0/s1
• InChIKey: CWSQELCCMLHZLA-RWYGWLOXSA-N
• XLogP: 8.33
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67005453) is N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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-[(2S)-1-[4-[(4-ethylphenyl)methyl]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-[(2S)-1-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)N(Cc3ccc(-c4ccccn4)cc3)C(=O)C=Cc3ccc(C(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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 CWSQELCCMLHZLA-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H43F3N4O2/c1-2-33-11-13-36(14-12-33)31-49-26-28-50(29-27-49)43(53)41(30-35-8-4-3-5-9-35)51(32-37-15-20-38(21-16-37)40-10-6-7-25-48-40)42(52)24-19-34-17-22-39(23-18-34)44(45,46)47/h3-25,41H,2,26-32H2,1H3/t41-/m0/s1.

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

N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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 716.85 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(4-ethylphenyl)methyl]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 67005453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).