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

C31H34F3NO3 — CID 118648369

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

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648369) has the molecular formula C31H34F3NO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648369
• Molecular Formula: C31H34F3NO3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(Cc2ccc(C(F)(F)F)cc2)C3)cc1
• InChI: InChI=1S/C31H34F3NO3/c1-18-7-11-22(12-8-18)26-19(2)24-16-35(15-21-9-13-23(14-10-21)31(32,33)34)17-25(24)20(3)27(26)28(29(36)37)38-30(4,5)6/h7-14,28H,15-17H2,1-6H3,(H,36,37)/t28-/m0/s1
• InChIKey: ACETXEAKSCPGMN-NDEPHWFRSA-N
• XLogP: 7.75
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648369) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(Cc2ccc(C(F)(F)F)cc2)C3)cc1.

What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ACETXEAKSCPGMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34F3NO3/c1-18-7-11-22(12-8-18)26-19(2)24-16-35(15-21-9-13-23(14-10-21)31(32,33)34)17-25(24)20(3)27(26)28(29(36)37)38-30(4,5)6/h7-14,28H,15-17H2,1-6H3,(H,36,37)/t28-/m0/s1.

What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 525.61 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).