N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C38H32F3N3O2S — CID 67004166

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67004166) has the molecular formula C38H32F3N3O2S and a molecular weight of 651.75 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67004166
• Molecular Formula: C38H32F3N3O2S
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.22
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncs2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C38H32F3N3O2S/c39-38(40,41)33-17-12-27(13-18-33)14-19-36(45)44(24-29-10-15-31(16-11-29)35-23-42-26-47-35)34(22-28-6-2-1-3-7-28)37(46)43-21-20-30-8-4-5-9-32(30)25-43/h1-19,23,26,34H,20-22,24-25H2/t34-/m0/s1
• InChIKey: FDNNNIOLGZDXDT-UMSFTDKQSA-N
• XLogP: 8.07
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	8.07
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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67004166) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncs2)cc1)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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FDNNNIOLGZDXDT-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H32F3N3O2S/c39-38(40,41)33-17-12-27(13-18-33)14-19-36(45)44(24-29-10-15-31(16-11-29)35-23-42-26-47-35)34(22-28-6-2-1-3-7-28)37(46)43-21-20-30-8-4-5-9-32(30)25-43/h1-19,23,26,34H,20-22,24-25H2/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-[[4-(1,3-thiazol-5-yl)phenyl]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-[[4-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 651.75 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1,3-thiazol-5-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67004166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).