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

C30H26F7NO4 — CID 129187578

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

(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187578) has the molecular formula C30H26F7NO4 and a molecular weight of 597.53 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187578
• Molecular Formula: C30H26F7NO4
• Molecular Weight: 597.53 g/mol
• Exact Mass: 597.18
• IUPAC Name: (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C(F)(F)F)c3c(c2C(F)(F)F)CN(C(=O)c2cccc(F)c2)C3)cc1
• InChI: InChI=1S/C30H26F7NO4/c1-15-8-10-16(11-9-15)21-22(25(27(40)41)42-28(2,3)4)24(30(35,36)37)20-14-38(13-19(20)23(21)29(32,33)34)26(39)17-6-5-7-18(31)12-17/h5-12,25H,13-14H2,1-4H3,(H,40,41)/t25-/m0/s1
• InChIKey: ZITRDQFYSWVNGZ-VWLOTQADSA-N
• XLogP: 7.94
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187578) is (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C(F)(F)F)c3c(c2C(F)(F)F)CN(C(=O)c2cccc(F)c2)C3)cc1.

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

The InChIKey is ZITRDQFYSWVNGZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26F7NO4/c1-15-8-10-16(11-9-15)21-22(25(27(40)41)42-28(2,3)4)24(30(35,36)37)20-14-38(13-19(20)23(21)29(32,33)34)26(39)17-6-5-7-18(31)12-17/h5-12,25H,13-14H2,1-4H3,(H,40,41)/t25-/m0/s1.

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

(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.53 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).