(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C25H23ClF3NO2 — CID 27271638

IUPAC(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H23ClF3NO2/c1-31-22-13-17-10-11-30(15-16-6-8-19(9-7-16)25(27,28)29)24(21(17)14-23(22)32-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/t24-/m0/s1
InChIKeyAGYGEYOKGBEOMJ-DEOSSOPVSA-N
MW461.91 g/mol
LogP6.52
Rot. Bonds5

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

(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 27271638) has the molecular formula C25H23ClF3NO2 and a molecular weight of 461.91 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID27271638
Molecular FormulaC25H23ClF3NO2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H23ClF3NO2/c1-31-22-13-17-10-11-30(15-16-6-8-19(9-7-16)25(27,28)29)24(21(17)14-23(22)32-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/t24-/m0/s1
InChIKeyAGYGEYOKGBEOMJ-DEOSSOPVSA-N
XLogP6.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2261190
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 92773371
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
CID 46095333
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 92772469

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 27271638) is (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is AGYGEYOKGBEOMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23ClF3NO2/c1-31-22-13-17-10-11-30(15-16-6-8-19(9-7-16)25(27,28)29)24(21(17)14-23(22)32-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 461.91 g/mol, XLogP of 6.52, 5 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-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 27271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).