4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride

C22H26ClF3N2O — CID 18382612

IUPAC4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H25F3N2O.ClH/c1-5-14-6-7-15(11-19(14)22(23,24)25)20(28)26-17-8-9-18-16(10-17)12-27(4)13-21(18,2)3;/h6-11H,5,12-13H2,1-4H3,(H,26,28);1H
InChIKeyNXQWRSXMZUGZHB-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.66
Rot. Bonds3

About 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride

4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride (PubChem CID 18382612) has the molecular formula C22H26ClF3N2O and a molecular weight of 426.91 g/mol. Its IUPAC name is 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride
PubChem CID18382612
Molecular FormulaC22H26ClF3N2O
Molecular Weight426.91 g/mol
Exact Mass426.17
IUPAC Name4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H25F3N2O.ClH/c1-5-14-6-7-15(11-19(14)22(23,24)25)20(28)26-17-8-9-18-16(10-17)12-27(4)13-21(18,2)3;/h6-11H,5,12-13H2,1-4H3,(H,26,28);1H
InChIKeyNXQWRSXMZUGZHB-UHFFFAOYSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride with MolForge

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Related Compounds

4-ethoxy-3-(trifluoromethyl)-N-(6,8,8-trimethyl-5,7-dihydro-1,6-naphthyridin-3-yl)benzamide;dihydrochloride
CID 23508175
3-cyano-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 57266941
3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382712
4-methoxy-3-(2-methylpropanoyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382619
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
CID 22597764
5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 162208772
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride?
The IUPAC name of 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride (CID 18382612) is 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride?
The canonical SMILES for 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride is CCc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3(C)C)cc1C(F)(F)F.Cl.
What is the InChIKey of 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride?
The InChIKey is NXQWRSXMZUGZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O.ClH/c1-5-14-6-7-15(11-19(14)22(23,24)25)20(28)26-17-8-9-18-16(10-17)12-27(4)13-21(18,2)3;/h6-11H,5,12-13H2,1-4H3,(H,26,28);1H.
What are the key properties of 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride?
4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride has a molecular weight of 426.91 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(trifluoromethyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide;hydrochloride is sourced from PubChem (CID 18382612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).