(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid

C28H23F4NO5 — CID 68957278

About (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid

(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid (PubChem CID 68957278) has the molecular formula C28H23F4NO5 and a molecular weight of 529.49 g/mol. Its IUPAC name is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid
• PubChem CID: 68957278
• Molecular Formula: C28H23F4NO5
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.15
• IUPAC Name: (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid
• SMILES: O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(F)c(-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C28H23F4NO5/c29-23-11-5-16(15-22(23)17-7-9-18(10-8-17)28(30,31)32)6-12-24(34)21(27(37)38)13-14-33-25(35)19-3-1-2-4-20(19)26(33)36/h1-5,7-11,15,21,24,34H,6,12-14H2,(H,37,38)/t21-,24-/m1/s1
• InChIKey: YLXSZFADUSZHKK-ZJSXRUAMSA-N
• XLogP: 5.19
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid?

The IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid (CID 68957278) is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid.

What is the SMILES notation for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid?

The canonical SMILES for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid is O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(F)c(-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid?

The InChIKey is YLXSZFADUSZHKK-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H23F4NO5/c29-23-11-5-16(15-22(23)17-7-9-18(10-8-17)28(30,31)32)6-12-24(34)21(27(37)38)13-14-33-25(35)19-3-1-2-4-20(19)26(33)36/h1-5,7-11,15,21,24,34H,6,12-14H2,(H,37,38)/t21-,24-/m1/s1.

What are the key properties of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid?

(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid has a molecular weight of 529.49 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 68957278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).