[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone

C25H20Cl2F3NO4 — CID 59995955

IUPAC[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C25H20Cl2F3NO4/c1-33-20-10-14-6-7-31(24(32)15-4-3-5-19(11-15)35-25(28,29)30)23(22(14)21(13-20)34-2)16-8-17(26)12-18(27)9-16/h3-5,8-13,23H,6-7H2,1-2H3
InChIKeyVCIFOAMFECWAGI-UHFFFAOYSA-N
MW526.34 g/mol
LogP6.70
Rot. Bonds5

About [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone

[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 59995955) has the molecular formula C25H20Cl2F3NO4 and a molecular weight of 526.34 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID59995955
Molecular FormulaC25H20Cl2F3NO4
Molecular Weight526.34 g/mol
Exact Mass525.07
IUPAC Name[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C25H20Cl2F3NO4/c1-33-20-10-14-6-7-31(24(32)15-4-3-5-19(11-15)35-25(28,29)30)23(22(14)21(13-20)34-2)16-8-17(26)12-18(27)9-16/h3-5,8-13,23H,6-7H2,1-2H3
InChIKeyVCIFOAMFECWAGI-UHFFFAOYSA-N
XLogP6.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.34
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 59995955) is [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone is COc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cccc(OC(F)(F)F)c1)CC2.
What is the InChIKey of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is VCIFOAMFECWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3NO4/c1-33-20-10-14-6-7-31(24(32)15-4-3-5-19(11-15)35-25(28,29)30)23(22(14)21(13-20)34-2)16-8-17(26)12-18(27)9-16/h3-5,8-13,23H,6-7H2,1-2H3.
What are the key properties of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 526.34 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 59995955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).