N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide

C42H41F9N4O5 — CID 158203694

IUPACN-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CN(C(=O)C(F)(F)F)CC2.CCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CNCC2
InChIInChI=1S/C22H20F6N2O3.C20H21F3N2O2/c1-3-14-15-11-30(20(32)22(26,27)28)9-8-12(15)4-6-17(14)29-19(31)13-5-7-18(33-2)16(10-13)21(23,24)25;1-3-14-15-11-24-9-8-12(15)4-6-17(14)25-19(26)13-5-7-18(27-2)16(10-13)20(21,22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,29,31);4-7,10,24H,3,8-9,11H2,1-2H3,(H,25,26)
InChIKeyGBFXLDJQKUWNTH-UHFFFAOYSA-N
MW852.79 g/mol
LogP9.15
Rot. Bonds8

About N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide

N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 158203694) has the molecular formula C42H41F9N4O5 and a molecular weight of 852.79 g/mol. Its IUPAC name is N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide
PubChem CID158203694
Molecular FormulaC42H41F9N4O5
Molecular Weight852.79 g/mol
Exact Mass852.29
IUPAC NameN-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CN(C(=O)C(F)(F)F)CC2.CCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CNCC2
InChIInChI=1S/C22H20F6N2O3.C20H21F3N2O2/c1-3-14-15-11-30(20(32)22(26,27)28)9-8-12(15)4-6-17(14)29-19(31)13-5-7-18(33-2)16(10-13)21(23,24)25;1-3-14-15-11-24-9-8-12(15)4-6-17(14)25-19(26)13-5-7-18(27-2)16(10-13)20(21,22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,29,31);4-7,10,24H,3,8-9,11H2,1-2H3,(H,25,26)
InChIKeyGBFXLDJQKUWNTH-UHFFFAOYSA-N
XLogP9.15
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.79
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide (CID 158203694) is N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide is CCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CN(C(=O)C(F)(F)F)CC2.CCc1c(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)ccc2c1CNCC2.
What is the InChIKey of N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is GBFXLDJQKUWNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3.C20H21F3N2O2/c1-3-14-15-11-30(20(32)22(26,27)28)9-8-12(15)4-6-17(14)29-19(31)13-5-7-18(33-2)16(10-13)21(23,24)25;1-3-14-15-11-24-9-8-12(15)4-6-17(14)25-19(26)13-5-7-18(27-2)16(10-13)20(21,22)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,29,31);4-7,10,24H,3,8-9,11H2,1-2H3,(H,25,26).
What are the key properties of N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide?
N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 852.79 g/mol, XLogP of 9.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide;N-[8-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158203694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).