(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

C39H33F3N4O2 — CID 44538776

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (PubChem CID 44538776) has the molecular formula C39H33F3N4O2 and a molecular weight of 646.71 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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
• PubChem CID: 44538776
• Molecular Formula: C39H33F3N4O2
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.26
• IUPAC Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1)N1CCc2ccccc2C1
• InChI: InChI=1S/C39H33F3N4O2/c40-39(41,42)33-17-18-34(44-25-33)19-20-37(47)46(26-29-13-15-31(16-14-29)35-12-6-7-22-43-35)36(24-28-8-2-1-3-9-28)38(48)45-23-21-30-10-4-5-11-32(30)27-45/h1-20,22,25,36H,21,23-24,26-27H2/b20-19+/t36-/m0/s1
• InChIKey: FRRXAWMIBMPTTP-WMJZUTNTSA-N
• XLogP: 7.40
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	7.40
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 (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide (CID 44538776) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1)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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

The InChIKey is FRRXAWMIBMPTTP-WMJZUTNTSA-N. The full InChI is InChI=1S/C39H33F3N4O2/c40-39(41,42)33-17-18-34(44-25-33)19-20-37(47)46(26-29-13-15-31(16-14-29)35-12-6-7-22-43-35)36(24-28-8-2-1-3-9-28)38(48)45-23-21-30-10-4-5-11-32(30)27-45/h1-20,22,25,36H,21,23-24,26-27H2/b20-19+/t36-/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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide?

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide has a molecular weight of 646.71 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-pyridin-2-ylphenyl)methyl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 44538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).