(E)-N-[(2S)-1-(6-ethoxy-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

C42H38F3N3O3 — CID 141249325

IUPAC(E)-N-[(2S)-1-(6-ethoxy-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
SMILESCCOc1ccc2c(c1)CCN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C42H38F3N3O3/c1-2-51-37-21-18-35-29-47(25-23-34(35)27-37)41(50)39(26-31-8-4-3-5-9-31)48(28-32-11-16-33(17-12-32)38-10-6-7-24-46-38)40(49)22-15-30-13-19-36(20-14-30)42(43,44)45/h3-22,24,27,39H,2,23,25-26,28-29H2,1H3/b22-15+/t39-/m0/s1
InChIKeyJJHDWRMOOMTIQK-AVHIKQKYSA-N
MW689.78 g/mol
LogP8.40
Rot. Bonds11

About (E)-N-[(2S)-1-(6-ethoxy-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-(6-ethoxy-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 141249325) has the molecular formula C42H38F3N3O3 and a molecular weight of 689.78 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(6-ethoxy-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-(6-ethoxy-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 CID141249325
Molecular FormulaC42H38F3N3O3
Molecular Weight689.78 g/mol
Exact Mass689.29
IUPAC Name(E)-N-[(2S)-1-(6-ethoxy-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
SMILESCCOc1ccc2c(c1)CCN(C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c3ccccn3)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C42H38F3N3O3/c1-2-51-37-21-18-35-29-47(25-23-34(35)27-37)41(50)39(26-31-8-4-3-5-9-31)48(28-32-11-16-33(17-12-32)38-10-6-7-24-46-38)40(49)22-15-30-13-19-36(20-14-30)42(43,44)45/h3-22,24,27,39H,2,23,25-26,28-29H2,1H3/b22-15+/t39-/m0/s1
InChIKeyJJHDWRMOOMTIQK-AVHIKQKYSA-N
XLogP8.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-(6-ethoxy-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 with MolForge

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Related Compounds

(2R)-2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-2-yl]-N-methyl-2-phenylacetamide
CID 102128903
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
(3S)-N-(6-pentyl-3-pyridinyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400747
[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
CID 77460992
Mao-A/5-HT2AR-IN-1
CID 165413027
11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
11-[3-(4-Phenylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286733
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-2-tritio-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-(2-tritiophenyl)acetamide
CID 124221649
N-butyl-N-(2-(4-(4-methoxyphenyl)pyrrolo[1,2-a]quinoxalin-5(4H)-yl)-2-oxoethyl)-2-methylbenzamide
CID 4299684
(3R)-2-(3-phenoxybenzoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400713
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 44532595

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(6-ethoxy-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-(6-ethoxy-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 141249325) is (E)-N-[(2S)-1-(6-ethoxy-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-(6-ethoxy-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-(6-ethoxy-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 CCOc1ccc2c(c1)CCN(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-(6-ethoxy-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 JJHDWRMOOMTIQK-AVHIKQKYSA-N. The full InChI is InChI=1S/C42H38F3N3O3/c1-2-51-37-21-18-35-29-47(25-23-34(35)27-37)41(50)39(26-31-8-4-3-5-9-31)48(28-32-11-16-33(17-12-32)38-10-6-7-24-46-38)40(49)22-15-30-13-19-36(20-14-30)42(43,44)45/h3-22,24,27,39H,2,23,25-26,28-29H2,1H3/b22-15+/t39-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(6-ethoxy-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-(6-ethoxy-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 689.78 g/mol, XLogP of 8.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(6-ethoxy-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 141249325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).