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

C27H26F3NO3 — CID 46095333

IUPAC[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F3NO3/c1-4-17-8-10-18(11-9-17)26(32)31-13-12-19-15-23(33-2)24(34-3)16-22(19)25(31)20-6-5-7-21(14-20)27(28,29)30/h5-11,14-16,25H,4,12-13H2,1-3H3
InChIKeyPCVUFNPINBMGPV-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.07
Rot. Bonds5

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

[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone (PubChem CID 46095333) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
PubChem CID46095333
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F3NO3/c1-4-17-8-10-18(11-9-17)26(32)31-13-12-19-15-23(33-2)24(34-3)16-22(19)25(31)20-6-5-7-21(14-20)27(28,29)30/h5-11,14-16,25H,4,12-13H2,1-3H3
InChIKeyPCVUFNPINBMGPV-UHFFFAOYSA-N
XLogP6.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.07
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-methylphenyl)methanone
CID 46095266
1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 92772469
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567
(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772459
[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-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772837
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 92822313
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(4-chlorophenyl)-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948884
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone (CID 46095333) is [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone?
The InChIKey is PCVUFNPINBMGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-4-17-8-10-18(11-9-17)26(32)31-13-12-19-15-23(33-2)24(34-3)16-22(19)25(31)20-6-5-7-21(14-20)27(28,29)30/h5-11,14-16,25H,4,12-13H2,1-3H3.
What are the key properties of [6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone?
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone has a molecular weight of 469.50 g/mol, XLogP of 6.07, 5 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-ethylphenyl)methanone is sourced from PubChem (CID 46095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).