3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride

C19H19Cl2F3N2O2 — CID 44533923

IUPAC3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)Nc2cc3c(c(C(F)(F)F)c2)CCNC3)cc1Cl.Cl
InChIInChI=1S/C19H18ClF3N2O2.ClH/c1-2-27-17-4-3-11(8-16(17)20)18(26)25-13-7-12-10-24-6-5-14(12)15(9-13)19(21,22)23;/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,25,26);1H
InChIKeyLGALEUYEBRAUIM-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.08
Rot. Bonds4

About 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride

3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride (PubChem CID 44533923) has the molecular formula C19H19Cl2F3N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride
PubChem CID44533923
Molecular FormulaC19H19Cl2F3N2O2
Molecular Weight435.27 g/mol
Exact Mass434.08
IUPAC Name3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)Nc2cc3c(c(C(F)(F)F)c2)CCNC3)cc1Cl.Cl
InChIInChI=1S/C19H18ClF3N2O2.ClH/c1-2-27-17-4-3-11(8-16(17)20)18(26)25-13-7-12-10-24-6-5-14(12)15(9-13)19(21,22)23;/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,25,26);1H
InChIKeyLGALEUYEBRAUIM-UHFFFAOYSA-N
XLogP5.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride (CID 44533923) is 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride is CCOc1ccc(C(=O)Nc2cc3c(c(C(F)(F)F)c2)CCNC3)cc1Cl.Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride?
The InChIKey is LGALEUYEBRAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2.ClH/c1-2-27-17-4-3-11(8-16(17)20)18(26)25-13-7-12-10-24-6-5-14(12)15(9-13)19(21,22)23;/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,25,26);1H.
What are the key properties of 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride?
3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride has a molecular weight of 435.27 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 44533923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).