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

C29H35F2NO4 — CID 118648313

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

(2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648313) has the molecular formula C29H35F2NO4 and a molecular weight of 499.60 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648313
• Molecular Formula: C29H35F2NO4
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.25
• IUPAC Name: (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-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(C(=O)C2CCC(F)(F)C2)C3)cc1
• InChI: InChI=1S/C29H35F2NO4/c1-16-7-9-19(10-8-16)23-17(2)21-14-32(26(33)20-11-12-29(30,31)13-20)15-22(21)18(3)24(23)25(27(34)35)36-28(4,5)6/h7-10,20,25H,11-15H2,1-6H3,(H,34,35)/t20?,25-/m0/s1
• InChIKey: HZTOZEAUVAQDKL-KUXBLMNESA-N
• XLogP: 6.50
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648313) is (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-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(F)(F)C2)C3)cc1.

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

The InChIKey is HZTOZEAUVAQDKL-KUXBLMNESA-N. The full InChI is InChI=1S/C29H35F2NO4/c1-16-7-9-19(10-8-16)23-17(2)21-14-32(26(33)20-11-12-29(30,31)13-20)15-22(21)18(3)24(23)25(27(34)35)36-28(4,5)6/h7-10,20,25H,11-15H2,1-6H3,(H,34,35)/t20?,25-/m0/s1.

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

(2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3,3-difluorocyclopentanecarbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).