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

C25H21ClF3NO3 — CID 92773371

IUPAC[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C25H21ClF3NO3/c1-32-21-13-15-10-11-30(24(31)18-8-3-4-9-20(18)25(27,28)29)23(19(15)14-22(21)33-2)16-6-5-7-17(26)12-16/h3-9,12-14,23H,10-11H2,1-2H3/t23-/m0/s1
InChIKeyAGVCJCRXRJVVNF-QHCPKHFHSA-N
MW475.89 g/mol
LogP6.16
Rot. Bonds4

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

[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 92773371) has the molecular formula C25H21ClF3NO3 and a molecular weight of 475.89 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID92773371
Molecular FormulaC25H21ClF3NO3
Molecular Weight475.89 g/mol
Exact Mass475.12
IUPAC Name[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C25H21ClF3NO3/c1-32-21-13-15-10-11-30(24(31)18-8-3-4-9-20(18)25(27,28)29)23(19(15)14-22(21)33-2)16-6-5-7-17(26)12-16/h3-9,12-14,23H,10-11H2,1-2H3/t23-/m0/s1
InChIKeyAGVCJCRXRJVVNF-QHCPKHFHSA-N
XLogP6.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 92773371) is [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is AGVCJCRXRJVVNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21ClF3NO3/c1-32-21-13-15-10-11-30(24(31)18-8-3-4-9-20(18)25(27,28)29)23(19(15)14-22(21)33-2)16-6-5-7-17(26)12-16/h3-9,12-14,23H,10-11H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 475.89 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 92773371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).