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

C39H33F3N4O2 — CID 44538967

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C39H33F3N4O2/c40-39(41,42)36-19-15-29(25-44-36)16-20-37(47)46(26-30-13-17-32(18-14-30)34-12-6-7-22-43-34)35(24-28-8-2-1-3-9-28)38(48)45-23-21-31-10-4-5-11-33(31)27-45/h1-20,22,25,35H,21,23-24,26-27H2/b20-16+/t35-/m0/s1
InChIKeyWHGXPUKGUUNEDE-WMHYKNCCSA-N
MW646.71 g/mol
LogP7.40
Rot. Bonds9

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 44538967) has the molecular formula C39H33F3N4O2 and a molecular weight of 646.71 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID44538967
Molecular FormulaC39H33F3N4O2
Molecular Weight646.71 g/mol
Exact Mass646.26
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C39H33F3N4O2/c40-39(41,42)36-19-15-29(25-44-36)16-20-37(47)46(26-30-13-17-32(18-14-30)34-12-6-7-22-43-34)35(24-28-8-2-1-3-9-28)38(48)45-23-21-31-10-4-5-11-33(31)27-45/h1-20,22,25,35H,21,23-24,26-27H2/b20-16+/t35-/m0/s1
InChIKeyWHGXPUKGUUNEDE-WMHYKNCCSA-N
XLogP7.40
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 57.40
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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 44538967) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2ccccc2C1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is WHGXPUKGUUNEDE-WMHYKNCCSA-N. The full InChI is InChI=1S/C39H33F3N4O2/c40-39(41,42)36-19-15-29(25-44-36)16-20-37(47)46(26-30-13-17-32(18-14-30)34-12-6-7-22-43-34)35(24-28-8-2-1-3-9-28)38(48)45-23-21-31-10-4-5-11-33(31)27-45/h1-20,22,25,35H,21,23-24,26-27H2/b20-16+/t35-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 646.71 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 44538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).