(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

C41H36F3N3O2 — CID 58515223

IUPAC(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(-c3ccccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)cc1
InChIInChI=1S/C41H36F3N3O2/c1-29-10-12-30(13-11-29)16-21-39(48)47(27-32-14-17-33(18-15-32)37-9-5-6-23-45-37)38(25-31-7-3-2-4-8-31)40(49)46-24-22-34-26-36(41(42,43)44)20-19-35(34)28-46/h2-21,23,26,38H,22,24-25,27-28H2,1H3/b21-16+/t38-/m0/s1
InChIKeyVHVMDOLDTMFYPW-AITLGYRFSA-N
MW659.75 g/mol
LogP8.31
Rot. Bonds9

About (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 58515223) has the molecular formula C41H36F3N3O2 and a molecular weight of 659.75 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
PubChem CID58515223
Molecular FormulaC41H36F3N3O2
Molecular Weight659.75 g/mol
Exact Mass659.28
IUPAC Name(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(-c3ccccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)cc1
InChIInChI=1S/C41H36F3N3O2/c1-29-10-12-30(13-11-29)16-21-39(48)47(27-32-14-17-33(18-15-32)37-9-5-6-23-45-37)38(25-31-7-3-2-4-8-31)40(49)46-24-22-34-26-36(41(42,43)44)20-19-35(34)28-46/h2-21,23,26,38H,22,24-25,27-28H2,1H3/b21-16+/t38-/m0/s1
InChIKeyVHVMDOLDTMFYPW-AITLGYRFSA-N
XLogP8.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide (CID 58515223) is (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N(Cc2ccc(-c3ccccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3cc(C(F)(F)F)ccc3C2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?
The InChIKey is VHVMDOLDTMFYPW-AITLGYRFSA-N. The full InChI is InChI=1S/C41H36F3N3O2/c1-29-10-12-30(13-11-29)16-21-39(48)47(27-32-14-17-33(18-15-32)37-9-5-6-23-45-37)38(25-31-7-3-2-4-8-31)40(49)46-24-22-34-26-36(41(42,43)44)20-19-35(34)28-46/h2-21,23,26,38H,22,24-25,27-28H2,1H3/b21-16+/t38-/m0/s1.
What are the key properties of (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 659.75 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[(2S)-1-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 58515223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).