1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C26H25Cl2N3O4 — CID 42826663

About 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 42826663) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 42826663
• Molecular Formula: C26H25Cl2N3O4
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2C(=O)NCc2ccncc2)c1
• InChI: InChI=1S/C26H25Cl2N3O4/c1-34-18-4-6-24(35-2)20(12-18)21-14-31(26(33)19-5-3-17(27)11-23(19)28)15-22(21)25(32)30-13-16-7-9-29-10-8-16/h3-12,21-22H,13-15H2,1-2H3,(H,30,32)
• InChIKey: UVYJOMIDJSADFO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 42826663) is 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3Cl)CC2C(=O)NCc2ccncc2)c1.

What is the InChIKey of 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is UVYJOMIDJSADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-34-18-4-6-24(35-2)20(12-18)21-14-31(26(33)19-5-3-17(27)11-23(19)28)15-22(21)25(32)30-13-16-7-9-29-10-8-16/h3-12,21-22H,13-15H2,1-2H3,(H,30,32).

What are the key properties of 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?

1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42826663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).