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

C37H32F3N5O2 — CID 67004269

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67004269) has the molecular formula C37H32F3N5O2 and a molecular weight of 635.69 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67004269
• Molecular Formula: C37H32F3N5O2
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.25
• IUPAC Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-n2ccnn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C37H32F3N5O2/c38-37(39,40)32-15-10-27(11-16-32)14-19-35(46)44(25-29-12-17-33(18-13-29)45-23-21-41-42-45)34(24-28-6-2-1-3-7-28)36(47)43-22-20-30-8-4-5-9-31(30)26-43/h1-19,21,23,34H,20,22,24-26H2/b19-14+/t34-/m0/s1
• InChIKey: CNJOLZAWJOCBOA-SKCQDXKVSA-N
• XLogP: 6.52
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.52
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 (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67004269) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-n2ccnn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1.

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

The InChIKey is CNJOLZAWJOCBOA-SKCQDXKVSA-N. The full InChI is InChI=1S/C37H32F3N5O2/c38-37(39,40)32-15-10-27(11-16-32)14-19-35(46)44(25-29-12-17-33(18-13-29)45-23-21-41-42-45)34(24-28-6-2-1-3-7-28)36(47)43-22-20-30-8-4-5-9-31(30)26-43/h1-19,21,23,34H,20,22,24-26H2/b19-14+/t34-/m0/s1.

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 635.69 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(triazol-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67004269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).