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

C41H36F3N3O3 — CID 44538154

IUPAC(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cccc2c1CCN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C41H36F3N3O3/c1-50-38-12-7-10-33-28-46(25-23-35(33)38)40(49)37(26-30-8-3-2-4-9-30)47(27-31-13-18-32(19-14-31)36-11-5-6-24-45-36)39(48)22-17-29-15-20-34(21-16-29)41(42,43)44/h2-22,24,37H,23,25-28H2,1H3/b22-17+/t37-/m0/s1
InChIKeyVLMGSHQSLXKIOF-KPHFPCNLSA-N
MW675.75 g/mol
LogP8.01
Rot. Bonds10

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

(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44538154) has the molecular formula C41H36F3N3O3 and a molecular weight of 675.75 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID44538154
Molecular FormulaC41H36F3N3O3
Molecular Weight675.75 g/mol
Exact Mass675.27
IUPAC Name(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cccc2c1CCN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C41H36F3N3O3/c1-50-38-12-7-10-33-28-46(25-23-35(33)38)40(49)37(26-30-8-3-2-4-9-30)47(27-31-13-18-32(19-14-31)36-11-5-6-24-45-36)39(48)22-17-29-15-20-34(21-16-29)41(42,43)44/h2-22,24,37H,23,25-28H2,1H3/b22-17+/t37-/m0/s1
InChIKeyVLMGSHQSLXKIOF-KPHFPCNLSA-N
XLogP8.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 44538154) is (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1cccc2c1CCN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VLMGSHQSLXKIOF-KPHFPCNLSA-N. The full InChI is InChI=1S/C41H36F3N3O3/c1-50-38-12-7-10-33-28-46(25-23-35(33)38)40(49)37(26-30-8-3-2-4-9-30)47(27-31-13-18-32(19-14-31)36-11-5-6-24-45-36)39(48)22-17-29-15-20-34(21-16-29)41(42,43)44/h2-22,24,37H,23,25-28H2,1H3/b22-17+/t37-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 675.75 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44538154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).