(E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C35H31F3N2O2 — CID 44539064

About (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44539064) has the molecular formula C35H31F3N2O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 44539064
• Molecular Formula: C35H31F3N2O2
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.23
• IUPAC Name: (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C35H31F3N2O2/c36-35(37,38)31-18-15-26(16-19-31)17-20-33(41)40(24-28-11-5-2-6-12-28)32(23-27-9-3-1-4-10-27)34(42)39-22-21-29-13-7-8-14-30(29)25-39/h1-20,32H,21-25H2/b20-17+/t32-/m0/s1
• InChIKey: LWMJSNPDIXDUTG-BCXRAONHSA-N
• XLogP: 6.94
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
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 (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 44539064) is (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1.

What is the InChIKey of (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is LWMJSNPDIXDUTG-BCXRAONHSA-N. The full InChI is InChI=1S/C35H31F3N2O2/c36-35(37,38)31-18-15-26(16-19-31)17-20-33(41)40(24-28-11-5-2-6-12-28)32(23-27-9-3-1-4-10-27)34(42)39-22-21-29-13-7-8-14-30(29)25-39/h1-20,32H,21-25H2/b20-17+/t32-/m0/s1.

What are the key properties of (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 568.64 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44539064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).