3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide

C32H37Cl2F2N3O — CID 123258361

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 123258361) has the molecular formula C32H37Cl2F2N3O and a molecular weight of 588.57 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 123258361
• Molecular Formula: C32H37Cl2F2N3O
• Molecular Weight: 588.57 g/mol
• Exact Mass: 587.23
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide
• SMILES: CN(C)Cc1ccc(NC(=O)C2NC(CC(C)(C)C)C(C)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1
• InChI: InChI=1S/C32H37Cl2F2N3O/c1-31(2,3)17-26-32(4,23-15-12-20(33)16-25(23)35)27(22-8-7-9-24(34)28(22)36)29(38-26)30(40)37-21-13-10-19(11-14-21)18-39(5)6/h7-16,26-27,29,38H,17-18H2,1-6H3,(H,37,40)
• InChIKey: UOIUPHASHJDCLG-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide (CID 123258361) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide is CN(C)Cc1ccc(NC(=O)C2NC(CC(C)(C)C)C(C)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

The InChIKey is UOIUPHASHJDCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2F2N3O/c1-31(2,3)17-26-32(4,23-15-12-20(33)16-25(23)35)27(22-8-7-9-24(34)28(22)36)29(38-26)30(40)37-21-13-10-19(11-14-21)18-39(5)6/h7-16,26-27,29,38H,17-18H2,1-6H3,(H,37,40).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide?

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 588.57 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123258361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).