5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide

C21H22ClF3N4O5 — CID 174715519

About 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide

5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide (PubChem CID 174715519) has the molecular formula C21H22ClF3N4O5 and a molecular weight of 502.88 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide
• PubChem CID: 174715519
• Molecular Formula: C21H22ClF3N4O5
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.12
• IUPAC Name: 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide
• SMILES: O=C(CC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C21H22ClF3N4O5/c22-11-1-4-14(28-16(30)9-21(23,24)25)13(8-11)19(33)29-15(7-10-5-6-26-18(10)32)17(31)20(34)27-12-2-3-12/h1,4,8,10,12,15H,2-3,5-7,9H2,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t10-,15?/m0/s1
• InChIKey: VWWGIMBRADCJPG-MYHCZTBNSA-N
• XLogP: 1.70
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	1.70
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)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide?

The IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide (CID 174715519) is 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide.

What is the SMILES notation for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide?

The canonical SMILES for 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide is O=C(CC(F)(F)F)Nc1ccc(Cl)cc1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide?

The InChIKey is VWWGIMBRADCJPG-MYHCZTBNSA-N. The full InChI is InChI=1S/C21H22ClF3N4O5/c22-11-1-4-14(28-16(30)9-21(23,24)25)13(8-11)19(33)29-15(7-10-5-6-26-18(10)32)17(31)20(34)27-12-2-3-12/h1,4,8,10,12,15H,2-3,5-7,9H2,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t10-,15?/m0/s1.

What are the key properties of 5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide?

5-chloro-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide has a molecular weight of 502.88 g/mol, XLogP of 1.70, 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-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(3,3,3-trifluoropropanoylamino)benzamide is sourced from PubChem (CID 174715519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).