[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone

C26H24F3NO3 — CID 46095266

IUPAC[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C26H24F3NO3/c1-16-7-9-17(10-8-16)25(31)30-12-11-18-14-22(32-2)23(33-3)15-21(18)24(30)19-5-4-6-20(13-19)26(27,28)29/h4-10,13-15,24H,11-12H2,1-3H3
InChIKeyOMXWPIXKONCHFW-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.82
Rot. Bonds4

About [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone

[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 46095266) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
PubChem CID46095266
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C26H24F3NO3/c1-16-7-9-17(10-8-16)25(31)30-12-11-18-14-22(32-2)23(33-3)15-21(18)24(30)19-5-4-6-20(13-19)26(27,28)29/h4-10,13-15,24H,11-12H2,1-3H3
InChIKeyOMXWPIXKONCHFW-UHFFFAOYSA-N
XLogP5.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
CID 46095333
(1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772837
(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772459
1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 92772469
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 92822313
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945040
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (CID 46095266) is [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is COc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is OMXWPIXKONCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-16-7-9-17(10-8-16)25(31)30-12-11-18-14-22(32-2)23(33-3)15-21(18)24(30)19-5-4-6-20(13-19)26(27,28)29/h4-10,13-15,24H,11-12H2,1-3H3.
What are the key properties of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 455.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46095266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).