(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C41H33F6N3O2 — CID 44538361

IUPAC(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C41H33F6N3O2/c42-40(43,44)34-17-11-28(12-18-34)13-20-38(51)50(26-30-9-14-31(15-10-30)36-8-4-5-22-48-36)37(24-29-6-2-1-3-7-29)39(52)49-23-21-32-25-35(41(45,46)47)19-16-33(32)27-49/h1-20,22,25,37H,21,23-24,26-27H2/b20-13+/t37-/m0/s1
InChIKeyUVOGWXWNQUDDST-UXKILADXSA-N
MW713.72 g/mol
LogP9.02
Rot. Bonds9

About (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44538361) has the molecular formula C41H33F6N3O2 and a molecular weight of 713.72 g/mol. Its IUPAC name is (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID44538361
Molecular FormulaC41H33F6N3O2
Molecular Weight713.72 g/mol
Exact Mass713.25
IUPAC Name(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C41H33F6N3O2/c42-40(43,44)34-17-11-28(12-18-34)13-20-38(51)50(26-30-9-14-31(15-10-30)36-8-4-5-22-48-36)37(24-29-6-2-1-3-7-29)39(52)49-23-21-32-25-35(41(45,46)47)19-16-33(32)27-49/h1-20,22,25,37H,21,23-24,26-27H2/b20-13+/t37-/m0/s1
InChIKeyUVOGWXWNQUDDST-UXKILADXSA-N
XLogP9.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.72
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-3-phenyl-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 44538361) is (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UVOGWXWNQUDDST-UXKILADXSA-N. The full InChI is InChI=1S/C41H33F6N3O2/c42-40(43,44)34-17-11-28(12-18-34)13-20-38(51)50(26-30-9-14-31(15-10-30)36-8-4-5-22-48-36)37(24-29-6-2-1-3-7-29)39(52)49-23-21-32-25-35(41(45,46)47)19-16-33(32)27-49/h1-20,22,25,37H,21,23-24,26-27H2/b20-13+/t37-/m0/s1.
What are the key properties of (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 713.72 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44538361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).