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

C39H32F4N4O2 — CID 66913588

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

N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 66913588) has the molecular formula C39H32F4N4O2 and a molecular weight of 664.70 g/mol. Its IUPAC name is N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 66913588
• Molecular Formula: C39H32F4N4O2
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.25
• IUPAC Name: N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCc2cc(F)ccc2C1
• InChI: InChI=1S/C39H32F4N4O2/c40-33-16-15-32-26-46(21-19-31(32)23-33)38(49)35(22-27-6-2-1-3-7-27)47(25-29-9-13-30(14-10-29)34-8-4-5-20-44-34)37(48)18-12-28-11-17-36(45-24-28)39(41,42)43/h1-18,20,23-24,35H,19,21-22,25-26H2/t35-/m0/s1
• InChIKey: ACHVKXXBUPPTNZ-DHUJRADRSA-N
• XLogP: 7.54
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	7.54
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-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 66913588) is N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCc2cc(F)ccc2C1.

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

The InChIKey is ACHVKXXBUPPTNZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H32F4N4O2/c40-33-16-15-32-26-46(21-19-31(32)23-33)38(49)35(22-27-6-2-1-3-7-27)47(25-29-9-13-30(14-10-29)34-8-4-5-20-44-34)37(48)18-12-28-11-17-36(45-24-28)39(41,42)43/h1-18,20,23-24,35H,19,21-22,25-26H2/t35-/m0/s1.

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

N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 664.70 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 66913588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).