(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone

C23H26F3NO3 — CID 142977687

IUPAC(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F
InChIInChI=1S/C23H26F3NO3/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2/h7-8,11-13,19H,5-6,9-10H2,1-4H3
InChIKeyFFAIXYJOUJSYKP-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.43
Rot. Bonds5

About (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone

(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 142977687) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID142977687
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F
InChIInChI=1S/C23H26F3NO3/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2/h7-8,11-13,19H,5-6,9-10H2,1-4H3
InChIKeyFFAIXYJOUJSYKP-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-3,5-dimethylbenzene;(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone
CID 142977686
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 59995955
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 71040399
1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
[6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 11752278
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane
CID 142977639

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone (CID 142977687) is (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone is CCc1ccc(C(=O)N2CCc3cc(OC)cc(OC)c3C2CC)cc1C(F)(F)F.
What is the InChIKey of (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FFAIXYJOUJSYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-5-14-7-8-16(12-18(14)23(24,25)26)22(28)27-10-9-15-11-17(29-3)13-20(30-4)21(15)19(27)6-2/h7-8,11-13,19H,5-6,9-10H2,1-4H3.
What are the key properties of (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone?
(1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 421.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142977687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).