(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide

C24H22ClF3N2O3 — CID 124715870

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide (PubChem CID 124715870) has the molecular formula C24H22ClF3N2O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
• PubChem CID: 124715870
• Molecular Formula: C24H22ClF3N2O3
• Molecular Weight: 478.90 g/mol
• Exact Mass: 478.13
• IUPAC Name: (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
• InChI: InChI=1S/C24H22ClF3N2O3/c25-19-11-10-15(13-18(19)24(26,27)28)29-21(31)20(12-14-6-2-1-3-7-14)30-22(32)16-8-4-5-9-17(16)23(30)33/h1-3,6-7,10-11,13,16-17,20H,4-5,8-9,12H2,(H,29,31)/t16-,17-,20+/m1/s1
• InChIKey: PXUGJCJWSWLSBM-HLIPFELVSA-N
• XLogP: 5.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.90
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide (CID 124715870) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.

What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The InChIKey is PXUGJCJWSWLSBM-HLIPFELVSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3/c25-19-11-10-15(13-18(19)24(26,27)28)29-21(31)20(12-14-6-2-1-3-7-14)30-22(32)16-8-4-5-9-17(16)23(30)33/h1-3,6-7,10-11,13,16-17,20H,4-5,8-9,12H2,(H,29,31)/t16-,17-,20+/m1/s1.

What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide?

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide has a molecular weight of 478.90 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 124715870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).