2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C28H31Cl2N3O3 — CID 67195899

About 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 67195899) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 67195899
• Molecular Formula: C28H31Cl2N3O3
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1ccccc1-c1cc(N2C[C@H](O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H31Cl2N3O3/c1-17-7-5-6-8-23(17)24-13-26(33-15-22(35)12-21(33)16-34)31-14-25(24)32(4)27(36)28(2,3)18-9-19(29)11-20(30)10-18/h5-11,13-14,21-22,34-35H,12,15-16H2,1-4H3/t21-,22+/m0/s1
• InChIKey: CBXPOUVFGBFQDM-FCHUYYIVSA-N
• XLogP: 5.24
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 67195899) is 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1ccccc1-c1cc(N2C[C@H](O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is CBXPOUVFGBFQDM-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-17-7-5-6-8-23(17)24-13-26(33-15-22(35)12-21(33)16-34)31-14-25(24)32(4)27(36)28(2,3)18-9-19(29)11-20(30)10-18/h5-11,13-14,21-22,34-35H,12,15-16H2,1-4H3/t21-,22+/m0/s1.

What are the key properties of 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 528.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichlorophenyl)-N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 67195899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).