N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H44BrF3N4O2 — CID 91458421

About N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91458421) has the molecular formula C41H44BrF3N4O2 and a molecular weight of 761.73 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 91458421
• Molecular Formula: C41H44BrF3N4O2
• Molecular Weight: 761.73 g/mol
• Exact Mass: 760.26
• IUPAC Name: N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(Br)nc3)CC2)cc1
• InChI: InChI=1S/C41H44BrF3N4O2/c1-2-3-5-8-31-11-13-34(14-12-31)30-49(39(50)22-18-32-15-19-36(20-16-32)41(43,44)45)37(27-33-9-6-4-7-10-33)40(51)48-25-23-47(24-26-48)29-35-17-21-38(42)46-28-35/h4,6-7,9-22,28,37H,2-3,5,8,23-27,29-30H2,1H3/t37-/m0/s1
• InChIKey: MYINUQRHPZTBGL-QNGWXLTQSA-N
• XLogP: 8.59
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.73
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 91458421) is N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(Br)nc3)CC2)cc1.

What is the InChIKey of N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is MYINUQRHPZTBGL-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H44BrF3N4O2/c1-2-3-5-8-31-11-13-34(14-12-31)30-49(39(50)22-18-32-15-19-36(20-16-32)41(43,44)45)37(27-33-9-6-4-7-10-33)40(51)48-25-23-47(24-26-48)29-35-17-21-38(42)46-28-35/h4,6-7,9-22,28,37H,2-3,5,8,23-27,29-30H2,1H3/t37-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 761.73 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(6-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91458421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).