N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

C26H34F3N3O — CID 121283305

IUPACN-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCN1CCc2c(CCC(=O)N(CCN(C)C)Cc3ccccc3C(F)(F)F)cccc2C1
InChIInChI=1S/C26H34F3N3O/c1-4-31-15-14-23-20(9-7-10-21(23)18-31)12-13-25(33)32(17-16-30(2)3)19-22-8-5-6-11-24(22)26(27,28)29/h5-11H,4,12-19H2,1-3H3
InChIKeySRZPZODAHMASHO-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.61
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 121283305) has the molecular formula C26H34F3N3O and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID121283305
Molecular FormulaC26H34F3N3O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCN1CCc2c(CCC(=O)N(CCN(C)C)Cc3ccccc3C(F)(F)F)cccc2C1
InChIInChI=1S/C26H34F3N3O/c1-4-31-15-14-23-20(9-7-10-21(23)18-31)12-13-25(33)32(17-16-30(2)3)19-22-8-5-6-11-24(22)26(27,28)29/h5-11H,4,12-19H2,1-3H3
InChIKeySRZPZODAHMASHO-UHFFFAOYSA-N
XLogP4.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 121283305) is N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is CCN1CCc2c(CCC(=O)N(CCN(C)C)Cc3ccccc3C(F)(F)F)cccc2C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is SRZPZODAHMASHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O/c1-4-31-15-14-23-20(9-7-10-21(23)18-31)12-13-25(33)32(17-16-30(2)3)19-22-8-5-6-11-24(22)26(27,28)29/h5-11H,4,12-19H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 461.57 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 121283305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).