N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide

C19H18ClF3N2O2 — CID 91378525

IUPACN-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)C(Cl)NCC3)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O2/c1-2-27-16-6-4-12(9-15(16)19(21,22)23)18(26)25-13-5-3-11-7-8-24-17(20)14(11)10-13/h3-6,9-10,17,24H,2,7-8H2,1H3,(H,25,26)
InChIKeyKMZGPDIMKQYVHC-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.74
Rot. Bonds4

About N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide

N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide (PubChem CID 91378525) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide
PubChem CID91378525
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC NameN-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)C(Cl)NCC3)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O2/c1-2-27-16-6-4-12(9-15(16)19(21,22)23)18(26)25-13-5-3-11-7-8-24-17(20)14(11)10-13/h3-6,9-10,17,24H,2,7-8H2,1H3,(H,25,26)
InChIKeyKMZGPDIMKQYVHC-UHFFFAOYSA-N
XLogP4.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-indol-5-yl)-3,4-diethoxybenzamide
CID 119473764
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
N-[4-amino-3-(trifluoromethyl)phenyl]-3,4,5-triethoxybenzamide
CID 16770916
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-chloro-4-ethoxybenzamide
CID 15991907
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
N-(4-aminophenyl)-3,4-diethoxybenzamide
CID 16776636
4-ethoxy-3-(trifluoromethyl)-N-(6,8,8-trimethyl-5,7-dihydro-1,6-naphthyridin-3-yl)benzamide;dihydrochloride
CID 23508175
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
N-[4-[(4-ethoxy-3-methylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86938042

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide (CID 91378525) is N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide is CCOc1ccc(C(=O)Nc2ccc3c(c2)C(Cl)NCC3)cc1C(F)(F)F.
What is the InChIKey of N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide?
The InChIKey is KMZGPDIMKQYVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-2-27-16-6-4-12(9-15(16)19(21,22)23)18(26)25-13-5-3-11-7-8-24-17(20)14(11)10-13/h3-6,9-10,17,24H,2,7-8H2,1H3,(H,25,26).
What are the key properties of N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide?
N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide has a molecular weight of 398.81 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91378525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).