N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H36F3N3O3 — CID 66913086

About N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66913086) has the molecular formula C41H36F3N3O3 and a molecular weight of 675.75 g/mol. Its IUPAC name is N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 66913086
• Molecular Formula: C41H36F3N3O3
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.27
• IUPAC Name: N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1cccc2c1CN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C41H36F3N3O3/c1-50-38-12-7-10-32-23-25-46(28-35(32)38)40(49)37(26-30-8-3-2-4-9-30)47(27-31-13-18-33(19-14-31)36-11-5-6-24-45-36)39(48)22-17-29-15-20-34(21-16-29)41(42,43)44/h2-22,24,37H,23,25-28H2,1H3/t37-/m0/s1
• InChIKey: ZTDHFAWJWUQHMW-QNGWXLTQSA-N
• XLogP: 8.01
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	8.01
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 N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66913086) is N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1cccc2c1CN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)CC2.

What is the InChIKey of N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZTDHFAWJWUQHMW-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H36F3N3O3/c1-50-38-12-7-10-32-23-25-46(28-35(32)38)40(49)37(26-30-8-3-2-4-9-30)47(27-31-13-18-33(19-14-31)36-11-5-6-24-45-36)39(48)22-17-29-15-20-34(21-16-29)41(42,43)44/h2-22,24,37H,23,25-28H2,1H3/t37-/m0/s1.

What are the key properties of N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 675.75 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66913086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).