(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide

C27H34F3N3O2 — CID 142796108

IUPAC(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide
SMILESCOCCN1CCc2c(cccc2/C(=C/C(=O)NCc2ccccc2C(F)(F)F)CCN(C)C)C1
InChIInChI=1S/C27H34F3N3O2/c1-32(2)13-11-20(17-26(34)31-18-21-7-4-5-10-25(21)27(28,29)30)23-9-6-8-22-19-33(15-16-35-3)14-12-24(22)23/h4-10,17H,11-16,18-19H2,1-3H3,(H,31,34)/b20-17+
InChIKeyAXGXUNKNYCMXAU-LVZFUZTISA-N
MW489.58 g/mol
LogP4.36
Rot. Bonds10

About (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide

(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide (PubChem CID 142796108) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide
PubChem CID142796108
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide
SMILESCOCCN1CCc2c(cccc2/C(=C/C(=O)NCc2ccccc2C(F)(F)F)CCN(C)C)C1
InChIInChI=1S/C27H34F3N3O2/c1-32(2)13-11-20(17-26(34)31-18-21-7-4-5-10-25(21)27(28,29)30)23-9-6-8-22-19-33(15-16-35-3)14-12-24(22)23/h4-10,17H,11-16,18-19H2,1-3H3,(H,31,34)/b20-17+
InChIKeyAXGXUNKNYCMXAU-LVZFUZTISA-N
XLogP4.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 130272988
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 121283305
4-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 126520228
3-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480450
tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121283441
(3S)-1-(2-methoxyethyl)-6-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25378624
1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 171924326
2-(2-methoxyethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 79282836
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
(3S)-3-hydroxy-1-(2-methoxyethyl)-3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-2-one
CID 95210577
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
1-[1-(2-methoxyethyl)piperidin-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51093545

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide?
The IUPAC name of (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide (CID 142796108) is (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide.
What is the SMILES notation for (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide?
The canonical SMILES for (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide is COCCN1CCc2c(cccc2/C(=C/C(=O)NCc2ccccc2C(F)(F)F)CCN(C)C)C1.
What is the InChIKey of (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide?
The InChIKey is AXGXUNKNYCMXAU-LVZFUZTISA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-32(2)13-11-20(17-26(34)31-18-21-7-4-5-10-25(21)27(28,29)30)23-9-6-8-22-19-33(15-16-35-3)14-12-24(22)23/h4-10,17H,11-16,18-19H2,1-3H3,(H,31,34)/b20-17+.
What are the key properties of (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide?
(E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide has a molecular weight of 489.58 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]pent-2-enamide is sourced from PubChem (CID 142796108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).