4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

C28H31FN2O2S — CID 5207803

About 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 5207803) has the molecular formula C28H31FN2O2S and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 5207803
• Molecular Formula: C28H31FN2O2S
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.21
• IUPAC Name: 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)C2CC2)cc1
• InChI: InChI=1S/C28H31FN2O2S/c1-2-3-5-21-7-11-23(12-8-21)28(33)31(25-15-16-25)20-27(32)30(19-26-6-4-17-34-26)18-22-9-13-24(29)14-10-22/h4,6-14,17,25H,2-3,5,15-16,18-20H2,1H3
• InChIKey: WRLGKTQWKKXUIK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 5207803) is 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)C2CC2)cc1.

What is the InChIKey of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is WRLGKTQWKKXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2S/c1-2-3-5-21-7-11-23(12-8-21)28(33)31(25-15-16-25)20-27(32)30(19-26-6-4-17-34-26)18-22-9-13-24(29)14-10-22/h4,6-14,17,25H,2-3,5,15-16,18-20H2,1H3.

What are the key properties of 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 478.63 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5207803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).