5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide

C22H24ClF3N4O5 — CID 171640191

About 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide

5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 171640191) has the molecular formula C22H24ClF3N4O5 and a molecular weight of 516.90 g/mol. Its IUPAC name is 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 171640191
• Molecular Formula: C22H24ClF3N4O5
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C1(CC(F)(F)F)CC1
• InChI: InChI=1S/C22H24ClF3N4O5/c1-27-19(34)16(31)15(8-11-4-7-28-17(11)32)29-18(33)13-9-12(23)2-3-14(13)30-20(35)21(5-6-21)10-22(24,25)26/h2-3,9,11,15H,4-8,10H2,1H3,(H,27,34)(H,28,32)(H,29,33)(H,30,35)
• InChIKey: UNAOLFINVZISSQ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide (CID 171640191) is 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide is CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C1(CC(F)(F)F)CC1.

What is the InChIKey of 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is UNAOLFINVZISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O5/c1-27-19(34)16(31)15(8-11-4-7-28-17(11)32)29-18(33)13-9-12(23)2-3-14(13)30-20(35)21(5-6-21)10-22(24,25)26/h2-3,9,11,15H,4-8,10H2,1H3,(H,27,34)(H,28,32)(H,29,33)(H,30,35).

What are the key properties of 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 516.90 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 171640191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).