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

C29H35FN4O2S — CID 1031173

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

N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031173) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031173
• Molecular Formula: C29H35FN4O2S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccccc1NC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
• InChI: InChI=1S/C29H35FN4O2S/c1-22-7-3-4-8-26(22)31-29(36)33(17-16-32-14-5-6-15-32)21-28(35)34(20-27-23(2)13-18-37-27)19-24-9-11-25(30)12-10-24/h3-4,7-13,18H,5-6,14-17,19-21H2,1-2H3,(H,31,36)
• InChIKey: IHVBVRLIUYLULX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031173) is N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccccc1NC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C.

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

The InChIKey is IHVBVRLIUYLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-22-7-3-4-8-26(22)31-29(36)33(17-16-32-14-5-6-15-32)21-28(35)34(20-27-23(2)13-18-37-27)19-24-9-11-25(30)12-10-24/h3-4,7-13,18H,5-6,14-17,19-21H2,1-2H3,(H,31,36).

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

N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 522.69 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).