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

C38H32F3N5O2 — CID 67003622

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67003622) has the molecular formula C38H32F3N5O2 and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67003622
• Molecular Formula: C38H32F3N5O2
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C([C@H](Cc1ncccn1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C38H32F3N5O2/c39-38(40,41)33-13-8-27(9-14-33)10-15-36(47)46(25-28-6-11-30(12-7-28)31-16-21-42-22-17-31)34(24-35-43-19-3-20-44-35)37(48)45-23-18-29-4-1-2-5-32(29)26-45/h1-17,19-22,34H,18,23-26H2/t34-/m0/s1
• InChIKey: JXFLWFKNUAGTOG-UMSFTDKQSA-N
• XLogP: 6.80
• TPSA: 79.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	6.80
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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67003622) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ncccn1)N(Cc1ccc(-c2ccncc2)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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is JXFLWFKNUAGTOG-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H32F3N5O2/c39-38(40,41)33-13-8-27(9-14-33)10-15-36(47)46(25-28-6-11-30(12-7-28)31-16-21-42-22-17-31)34(24-35-43-19-3-20-44-35)37(48)45-23-18-29-4-1-2-5-32(29)26-45/h1-17,19-22,34H,18,23-26H2/t34-/m0/s1.

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 647.70 g/mol, XLogP of 6.80, 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-pyrimidin-2-ylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67003622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).