2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid

C25H20F3NO4 — CID 91472283

IUPAC2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
SMILESCN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2[C@H]1CC(=O)O
InChIInChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,22H,13-14H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyZJNGIWGPEAZHKV-JOCHJYFZSA-N
MW455.43 g/mol
LogP5.55
Rot. Bonds6

About 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid

2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid (PubChem CID 91472283) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
PubChem CID91472283
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
SMILESCN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2[C@H]1CC(=O)O
InChIInChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,22H,13-14H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyZJNGIWGPEAZHKV-JOCHJYFZSA-N
XLogP5.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid with MolForge

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Related Compounds

Adomeglivant
CID 91933867
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869
3-[4-[(2,3-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016978
3-[2-({[1-(3-Fluoro-4-methoxyphenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017033
3-[2-[({1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl}amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017081
3-[2-({[1-(3,5-Difluorophenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017223
3-[4-[(2,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23017299
3-[2-({[1-(3-Methoxyphenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017359

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid (CID 91472283) is 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid is CN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The InChIKey is ZJNGIWGPEAZHKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,22H,13-14H2,1H3,(H,30,31)/t22-/m1/s1.
What are the key properties of 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid has a molecular weight of 455.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid is sourced from PubChem (CID 91472283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).