1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide

C28H28ClFN4O4 — CID 162479365

About 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide

1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162479365) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 162479365
• Molecular Formula: C28H28ClFN4O4
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide
• SMILES: N#CC(O)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F
• InChI: InChI=1S/C28H28ClFN4O4/c29-21-8-6-18(22(30)14-21)7-9-26(36)34-16-20(17-4-2-1-3-5-17)13-24(34)28(38)33-23(25(35)15-31)12-19-10-11-32-27(19)37/h1-9,14,19-20,23-25,35H,10-13,16H2,(H,32,37)(H,33,38)/b9-7+
• InChIKey: LVNXYTMNQCMDLH-VQHVLOKHSA-N
• XLogP: 2.77
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 162479365) is 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide is N#CC(O)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F.

What is the InChIKey of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is LVNXYTMNQCMDLH-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c29-21-8-6-18(22(30)14-21)7-9-26(36)34-16-20(17-4-2-1-3-5-17)13-24(34)28(38)33-23(25(35)15-31)12-19-10-11-32-27(19)37/h1-9,14,19-20,23-25,35H,10-13,16H2,(H,32,37)(H,33,38)/b9-7+.

What are the key properties of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162479365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).