3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

C40H39F7N2O7 — CID 158725785

IUPAC3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCC(Cc1ccc2c(c1)CCN(c1cc(OC(F)(F)F)ccc1F)C2)C(=O)O.COc1cc(OC(F)(F)F)cc(N2CCc3cc(CCC(=O)O)ccc3C2)c1
InChIInChI=1S/C20H19F4NO3.C20H20F3NO4/c1-12(19(26)27)8-13-2-3-15-11-25(7-6-14(15)9-13)18-10-16(4-5-17(18)21)28-20(22,23)24;1-27-17-9-16(10-18(11-17)28-20(21,22)23)24-7-6-14-8-13(3-5-19(25)26)2-4-15(14)12-24/h2-5,9-10,12H,6-8,11H2,1H3,(H,26,27);2,4,8-11H,3,5-7,12H2,1H3,(H,25,26)
InChIKeyIKMDPBHQMCOTNC-UHFFFAOYSA-N
MW792.75 g/mol
LogP8.72
Rot. Bonds11

About 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (PubChem CID 158725785) has the molecular formula C40H39F7N2O7 and a molecular weight of 792.75 g/mol. Its IUPAC name is 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
PubChem CID158725785
Molecular FormulaC40H39F7N2O7
Molecular Weight792.75 g/mol
Exact Mass792.26
IUPAC Name3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCC(Cc1ccc2c(c1)CCN(c1cc(OC(F)(F)F)ccc1F)C2)C(=O)O.COc1cc(OC(F)(F)F)cc(N2CCc3cc(CCC(=O)O)ccc3C2)c1
InChIInChI=1S/C20H19F4NO3.C20H20F3NO4/c1-12(19(26)27)8-13-2-3-15-11-25(7-6-14(15)9-13)18-10-16(4-5-17(18)21)28-20(22,23)24;1-27-17-9-16(10-18(11-17)28-20(21,22)23)24-7-6-14-8-13(3-5-19(25)26)2-4-15(14)12-24/h2-5,9-10,12H,6-8,11H2,1H3,(H,26,27);2,4,8-11H,3,5-7,12H2,1H3,(H,25,26)
InChIKeyIKMDPBHQMCOTNC-UHFFFAOYSA-N
XLogP8.72
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 145408146
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
[3-(3-carboxypropoxy)-5-methoxyphenyl]-[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethylidene]azanium
CID 163199712
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-methyl-3-(1-propan-2-yl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105876
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
CID 131974909
4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoic acid;4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]butanoic acid;3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoic acid
CID 167617038
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[5-fluoro-2-(2-fluoro-5-methylphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 160552192
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (CID 158725785) is 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is CC(Cc1ccc2c(c1)CCN(c1cc(OC(F)(F)F)ccc1F)C2)C(=O)O.COc1cc(OC(F)(F)F)cc(N2CCc3cc(CCC(=O)O)ccc3C2)c1.
What is the InChIKey of 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The InChIKey is IKMDPBHQMCOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO3.C20H20F3NO4/c1-12(19(26)27)8-13-2-3-15-11-25(7-6-14(15)9-13)18-10-16(4-5-17(18)21)28-20(22,23)24;1-27-17-9-16(10-18(11-17)28-20(21,22)23)24-7-6-14-8-13(3-5-19(25)26)2-4-15(14)12-24/h2-5,9-10,12H,6-8,11H2,1H3,(H,26,27);2,4,8-11H,3,5-7,12H2,1H3,(H,25,26).
What are the key properties of 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid has a molecular weight of 792.75 g/mol, XLogP of 8.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpropanoic acid;3-[2-[3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is sourced from PubChem (CID 158725785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).