2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C25H26F2N2O2S — CID 4098671

About 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 4098671) has the molecular formula C25H26F2N2O2S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 4098671
• Molecular Formula: C25H26F2N2O2S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1ccccc1F
• InChI: InChI=1S/C25H26F2N2O2S/c1-3-13-28(25(31)21-6-4-5-7-22(21)27)17-24(30)29(16-23-18(2)12-14-32-23)15-19-8-10-20(26)11-9-19/h4-12,14H,3,13,15-17H2,1-2H3
• InChIKey: XYOVJSMOWFYBQL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 4098671) is 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is XYOVJSMOWFYBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2S/c1-3-13-28(25(31)21-6-4-5-7-22(21)27)17-24(30)29(16-23-18(2)12-14-32-23)15-19-8-10-20(26)11-9-19/h4-12,14H,3,13,15-17H2,1-2H3.

What are the key properties of 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 456.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 4098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).