(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide

C33H36Cl2F2N4O2 — CID 147378497

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide (PubChem CID 147378497) has the molecular formula C33H36Cl2F2N4O2 and a molecular weight of 629.58 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide
• PubChem CID: 147378497
• Molecular Formula: C33H36Cl2F2N4O2
• Molecular Weight: 629.58 g/mol
• Exact Mass: 628.22
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C)[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C33H36Cl2F2N4O2/c1-18(38)33(23-15-12-20(34)16-25(23)36)26(17-32(2,3)4)40-29(27(33)22-8-7-9-24(35)28(22)37)30(42)39-21-13-10-19(11-14-21)31(43)41(5)6/h7-16,26-27,29,38,40H,17H2,1-6H3,(H,39,42)/b38-18+/t26-,27-,29+,33-/m0/s1
• InChIKey: DKMKKUYXDGQYAP-NOIYYDMPSA-N
• XLogP: 7.45
• TPSA: 85.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide (CID 147378497) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide is [H]/N=C(\C)[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide?

The InChIKey is DKMKKUYXDGQYAP-NOIYYDMPSA-N. The full InChI is InChI=1S/C33H36Cl2F2N4O2/c1-18(38)33(23-15-12-20(34)16-25(23)36)26(17-32(2,3)4)40-29(27(33)22-8-7-9-24(35)28(22)37)30(42)39-21-13-10-19(11-14-21)31(43)41(5)6/h7-16,26-27,29,38,40H,17H2,1-6H3,(H,39,42)/b38-18+/t26-,27-,29+,33-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide has a molecular weight of 629.58 g/mol, XLogP of 7.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-(2,2-dimethylpropyl)-4-ethanimidoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147378497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).