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

C31H32F3NO4 — CID 118648318

IUPAC(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C31H32F3NO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-35(28(36)21-11-13-22(14-12-21)31(32,33)34)16-24(23)19(3)26(25)27(29(37)38)39-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyJGWYTGIQPFUCQO-MHZLTWQESA-N
MW539.59 g/mol
LogP7.39
Rot. Bonds5

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

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648318) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-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)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648318
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
InChIInChI=1S/C31H32F3NO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-35(28(36)21-11-13-22(14-12-21)31(32,33)34)16-24(23)19(3)26(25)27(29(37)38)39-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyJGWYTGIQPFUCQO-MHZLTWQESA-N
XLogP7.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10112899, Example 226
CID 118648298
US10112899, Example 2
CID 118648300
US10112899, Example 264
CID 118648303
US10112899, Example 113
CID 118648313
US10112899, Example 297
CID 118648321
US10112899, Example 282
CID 118648322
US10112899, Example 304
CID 118648337
US10112899, Example 96
CID 118648350
US10112899, Example 115
CID 118648356
US10112899, Example 280
CID 118648360
US10112899, Example 252
CID 118648362
US10112899, Example 27
CID 118648369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-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)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648318) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-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)benzoyl]-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)benzoyl]-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(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1.
What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JGWYTGIQPFUCQO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-17-7-9-20(10-8-17)25-18(2)23-15-35(28(36)21-11-13-22(14-12-21)31(32,33)34)16-24(23)19(3)26(25)27(29(37)38)39-30(4,5)6/h7-14,27H,15-16H2,1-6H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.59 g/mol, XLogP of 7.39, 5 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)benzoyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).