5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide

C25H28ClF3N4O5 — CID 174715491

About 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide

5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 174715491) has the molecular formula C25H28ClF3N4O5 and a molecular weight of 556.97 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 174715491
• Molecular Formula: C25H28ClF3N4O5
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.17
• IUPAC Name: 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: C[C@@H]1C[C@@H](CC(NC(=O)c2cc(Cl)ccc2NC(=O)C2(CC(F)(F)F)CC2)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C25H28ClF3N4O5/c1-12-8-13(20(35)30-12)9-18(19(34)22(37)31-15-3-4-15)32-21(36)16-10-14(26)2-5-17(16)33-23(38)24(6-7-24)11-25(27,28)29/h2,5,10,12-13,15,18H,3-4,6-9,11H2,1H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t12-,13+,18?/m1/s1
• InChIKey: PYIPHRBZWNPTRP-ACYVDPJOSA-N
• XLogP: 2.87
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	2.87
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-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide (CID 174715491) is 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide is C[C@@H]1C[C@@H](CC(NC(=O)c2cc(Cl)ccc2NC(=O)C2(CC(F)(F)F)CC2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is PYIPHRBZWNPTRP-ACYVDPJOSA-N. The full InChI is InChI=1S/C25H28ClF3N4O5/c1-12-8-13(20(35)30-12)9-18(19(34)22(37)31-15-3-4-15)32-21(36)16-10-14(26)2-5-17(16)33-23(38)24(6-7-24)11-25(27,28)29/h2,5,10,12-13,15,18H,3-4,6-9,11H2,1H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t12-,13+,18?/m1/s1.

What are the key properties of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide?

5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 556.97 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 174715491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).