2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid

C27H26F3NO2 — CID 134332634

IUPAC2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C27H26F3NO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-31(14-23(24)17(2)22(26)12-25(32)33)13-19-6-10-21(11-7-19)27(28,29)30/h4-11H,12-15H2,1-3H3,(H,32,33)
InChIKeyFTFGSLPAXMNWPY-UHFFFAOYSA-N
MW453.50 g/mol
LogP6.44
Rot. Bonds5

About 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid

2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332634) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332634
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C27H26F3NO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-31(14-23(24)17(2)22(26)12-25(32)33)13-19-6-10-21(11-7-19)27(28,29)30/h4-11H,12-15H2,1-3H3,(H,32,33)
InChIKeyFTFGSLPAXMNWPY-UHFFFAOYSA-N
XLogP6.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332634) is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(Cc2ccc(C(F)(F)F)cc2)C3)cc1.
What is the InChIKey of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is FTFGSLPAXMNWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO2/c1-16-4-8-20(9-5-16)26-18(3)24-15-31(14-23(24)17(2)22(26)12-25(32)33)13-19-6-10-21(11-7-19)27(28,29)30/h4-11H,12-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid?
2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 453.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).