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

C38H37F3N4O3 — CID 67004086

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67004086) has the molecular formula C38H37F3N4O3 and a molecular weight of 654.73 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67004086
• Molecular Formula: C38H37F3N4O3
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.28
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C38H37F3N4O3/c39-38(40,41)33-14-10-28(11-15-33)13-17-36(46)45(26-30-12-16-35(42-25-30)43-20-22-48-23-21-43)34(24-29-6-2-1-3-7-29)37(47)44-19-18-31-8-4-5-9-32(31)27-44/h1-17,25,34H,18-24,26-27H2/t34-/m0/s1
• InChIKey: BRLOXUROMMUHNF-UMSFTDKQSA-N
• XLogP: 6.18
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	6.18
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 N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67004086) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]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-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)nc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1.

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

The InChIKey is BRLOXUROMMUHNF-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H37F3N4O3/c39-38(40,41)33-14-10-28(11-15-33)13-17-36(46)45(26-30-12-16-35(42-25-30)43-20-22-48-23-21-43)34(24-29-6-2-1-3-7-29)37(47)44-19-18-31-8-4-5-9-32(31)27-44/h1-17,25,34H,18-24,26-27H2/t34-/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-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 654.73 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).