2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H31Cl2FN4O2S — CID 1031164

About 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031164) has the molecular formula C28H31Cl2FN4O2S and a molecular weight of 577.55 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031164
• Molecular Formula: C28H31Cl2FN4O2S
• Molecular Weight: 577.55 g/mol
• Exact Mass: 576.15
• IUPAC Name: 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H31Cl2FN4O2S/c1-20-10-15-38-26(20)18-35(17-21-4-7-23(31)8-5-21)27(36)19-34(14-13-33-11-2-3-12-33)28(37)32-25-9-6-22(29)16-24(25)30/h4-10,15-16H,2-3,11-14,17-19H2,1H3,(H,32,37)
• InChIKey: QHXVHLMDXIVOPL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031164) is 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is QHXVHLMDXIVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2FN4O2S/c1-20-10-15-38-26(20)18-35(17-21-4-7-23(31)8-5-21)27(36)19-34(14-13-33-11-2-3-12-33)28(37)32-25-9-6-22(29)16-24(25)30/h4-10,15-16H,2-3,11-14,17-19H2,1H3,(H,32,37).

What are the key properties of 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 577.55 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).