2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C23H24ClF3N4O4 — CID 2534435

About 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2534435) has the molecular formula C23H24ClF3N4O4 and a molecular weight of 512.92 g/mol. Its IUPAC name is 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 2534435
• Molecular Formula: C23H24ClF3N4O4
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1CCN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H24ClF3N4O4/c24-18-6-5-14(11-17(18)23(25,26)27)28-19(32)12-29-7-9-30(10-8-29)20(33)13-31-21(34)15-3-1-2-4-16(15)22(31)35/h1-2,5-6,11,15-16H,3-4,7-10,12-13H2,(H,28,32)/t15-,16+
• InChIKey: SERKJRBCXVADCI-IYBDPMFKSA-N
• XLogP: 2.39
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 2534435) is 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is SERKJRBCXVADCI-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24ClF3N4O4/c24-18-6-5-14(11-17(18)23(25,26)27)28-19(32)12-29-7-9-30(10-8-29)20(33)13-31-21(34)15-3-1-2-4-16(15)22(31)35/h1-2,5-6,11,15-16H,3-4,7-10,12-13H2,(H,28,32)/t15-,16+.

What are the key properties of 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 512.92 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2534435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).