(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C25H30Cl2N2O4 — CID 93150761

About (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93150761) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
• PubChem CID: 93150761
• Molecular Formula: C25H30Cl2N2O4
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.16
• IUPAC Name: (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2C(=O)NCCC(C)C)c1
• InChI: InChI=1S/C25H30Cl2N2O4/c1-15(2)9-10-28-24(30)21-14-29(25(31)18-7-5-16(26)11-22(18)27)13-20(21)19-12-17(32-3)6-8-23(19)33-4/h5-8,11-12,15,20-21H,9-10,13-14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1
• InChIKey: RFYDNUVZYNNURF-LEWJYISDSA-N
• XLogP: 5.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93150761) is (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2C(=O)NCCC(C)C)c1.

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

The InChIKey is RFYDNUVZYNNURF-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-15(2)9-10-28-24(30)21-14-29(25(31)18-7-5-16(26)11-22(18)27)13-20(21)19-12-17(32-3)6-8-23(19)33-4/h5-8,11-12,15,20-21H,9-10,13-14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1.

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

(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 493.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).