N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide

C39H32F3N3O2 — CID 66913811

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide (PubChem CID 66913811) has the molecular formula C39H32F3N3O2 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide
• PubChem CID: 66913811
• Molecular Formula: C39H32F3N3O2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.24
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1c(F)ccc(F)c1F)N1CCc2ccccc2C1
• InChI: InChI=1S/C39H32F3N3O2/c40-33-18-19-34(41)38(42)32(33)17-20-37(46)45(25-28-13-15-30(16-14-28)35-12-6-7-22-43-35)36(24-27-8-2-1-3-9-27)39(47)44-23-21-29-10-4-5-11-31(29)26-44/h1-20,22,36H,21,23-26H2/t36-/m0/s1
• InChIKey: URZVYPHAQDZVSJ-BHVANESWSA-N
• XLogP: 7.40
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide?

The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide (CID 66913811) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1c(F)ccc(F)c1F)N1CCc2ccccc2C1.

What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide?

The InChIKey is URZVYPHAQDZVSJ-BHVANESWSA-N. The full InChI is InChI=1S/C39H32F3N3O2/c40-33-18-19-34(41)38(42)32(33)17-20-37(46)45(25-28-13-15-30(16-14-28)35-12-6-7-22-43-35)36(24-27-8-2-1-3-9-27)39(47)44-23-21-29-10-4-5-11-31(29)26-44/h1-20,22,36H,21,23-26H2/t36-/m0/s1.

What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide?

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide has a molecular weight of 631.70 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-(2,3,6-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 66913811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).