(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

C31H23F6NO2 — CID 138975136

IUPAC(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(C(F)(F)F)cc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C31H23F6NO2/c1-39-23-13-7-19(8-14-23)28-25-16-15-24(40-2)17-26(25)27(18-3-9-21(10-4-18)30(32,33)34)29(38-28)20-5-11-22(12-6-20)31(35,36)37/h3-17,27,29H,1-2H3/t27-,29-/m1/s1
InChIKeyPIDSYAJRMRCSOM-XRKRLSELSA-N
MW555.52 g/mol
LogP8.47
Rot. Bonds5

About (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (PubChem CID 138975136) has the molecular formula C31H23F6NO2 and a molecular weight of 555.52 g/mol. Its IUPAC name is (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
PubChem CID138975136
Molecular FormulaC31H23F6NO2
Molecular Weight555.52 g/mol
Exact Mass555.16
IUPAC Name(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(C(F)(F)F)cc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C31H23F6NO2/c1-39-23-13-7-19(8-14-23)28-25-16-15-24(40-2)17-26(25)27(18-3-9-21(10-4-18)30(32,33)34)29(38-28)20-5-11-22(12-6-20)31(35,36)37/h3-17,27,29H,1-2H3/t27-,29-/m1/s1
InChIKeyPIDSYAJRMRCSOM-XRKRLSELSA-N
XLogP8.47
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline with MolForge

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Related Compounds

(3R)-8-methoxy-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 49845729
(3R)-8-methoxy-1,3-dimethyl-5-(2-naphthyl)-3,4-dihydroisoquinoline
CID 49845881
3,4-Dihydroisoquinoline, 1-[3-methoxybenzyl]-6-methoxy-
CID 624494
1,3-bis(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70689132
1-(4-methylphenyl)-3-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70689134
3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70691220
3-(4-methylphenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70693336
1,3-bis(4-methoxyphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70695439
3-(4-methoxyphenyl)-1-(4-methylphenyl)-1H-benzo[f][1,3]benzoxazine
CID 70695440
(3E)-4-(4-methoxyphenyl)-1-oxido-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-2H-azet-1-ium
CID 102450650
N-[2-fluoro-2,2-bis(4-methoxyphenyl)-1-phenyl-ethylidene]-N-(2-phenylethyl)amine
CID 129765312
3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
CID 134837347

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The IUPAC name of (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (CID 138975136) is (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is COc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(C(F)(F)F)cc3)c3cc(OC)ccc32)cc1.
What is the InChIKey of (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The InChIKey is PIDSYAJRMRCSOM-XRKRLSELSA-N. The full InChI is InChI=1S/C31H23F6NO2/c1-39-23-13-7-19(8-14-23)28-25-16-15-24(40-2)17-26(25)27(18-3-9-21(10-4-18)30(32,33)34)29(38-28)20-5-11-22(12-6-20)31(35,36)37/h3-17,27,29H,1-2H3/t27-,29-/m1/s1.
What are the key properties of (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline has a molecular weight of 555.52 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 138975136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).