1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide

C28H28F3N3O4 — CID 70011165

IUPAC1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)cc1)CC2
InChIInChI=1S/C28H28F3N3O4/c1-37-24-13-18-10-12-34(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)33-27(36)22-8-5-20(28(29,30)31)15-23(22)26(32)35/h3-8,13-15H,9-12,16H2,1-2H3,(H2,32,35)(H,33,36)
InChIKeyMIWPZNMUFBAIGL-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.67
Rot. Bonds8

About 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide

1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide (PubChem CID 70011165) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
PubChem CID70011165
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)cc1)CC2
InChIInChI=1S/C28H28F3N3O4/c1-37-24-13-18-10-12-34(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)33-27(36)22-8-5-20(28(29,30)31)15-23(22)26(32)35/h3-8,13-15H,9-12,16H2,1-2H3,(H2,32,35)(H,33,36)
InChIKeyMIWPZNMUFBAIGL-UHFFFAOYSA-N
XLogP4.67
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline;N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide;2-nitro-4-(trifluoromethyl)benzoic acid;2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 159890626
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658
7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 68960101
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54581538
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide (CID 70011165) is 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)cc1)CC2.
What is the InChIKey of 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The InChIKey is MIWPZNMUFBAIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-37-24-13-18-10-12-34(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)33-27(36)22-8-5-20(28(29,30)31)15-23(22)26(32)35/h3-8,13-15H,9-12,16H2,1-2H3,(H2,32,35)(H,33,36).
What are the key properties of 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide has a molecular weight of 527.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 70011165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).