2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H27F2N3O2S — CID 1031135

About 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031135) has the molecular formula C25H27F2N3O2S and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 1031135
• Molecular Formula: C25H27F2N3O2S
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.18
• IUPAC Name: 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccccc1F)C(C)C
• InChI: InChI=1S/C25H27F2N3O2S/c1-17(2)30(25(32)28-22-7-5-4-6-21(22)27)16-24(31)29(15-23-18(3)12-13-33-23)14-19-8-10-20(26)11-9-19/h4-13,17H,14-16H2,1-3H3,(H,28,32)
• InChIKey: LISQJWIEMWFIEX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031135) is 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccccc1F)C(C)C.

What is the InChIKey of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is LISQJWIEMWFIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2S/c1-17(2)30(25(32)28-22-7-5-4-6-21(22)27)16-24(31)29(15-23-18(3)12-13-33-23)14-19-8-10-20(26)11-9-19/h4-13,17H,14-16H2,1-3H3,(H,28,32).

What are the key properties of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 471.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).