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

C29H35FN2O2S — CID 5098639

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

N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 5098639) has the molecular formula C29H35FN2O2S and a molecular weight of 494.68 g/mol. Its IUPAC name is N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 5098639
• Molecular Formula: C29H35FN2O2S
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H35FN2O2S/c1-6-21(2)32(28(34)23-11-13-24(14-12-23)29(3,4)5)20-27(33)31(19-26-8-7-17-35-26)18-22-9-15-25(30)16-10-22/h7-17,21H,6,18-20H2,1-5H3
• InChIKey: MSWDDSJFUZNOQG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 5098639) is N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is MSWDDSJFUZNOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2S/c1-6-21(2)32(28(34)23-11-13-24(14-12-23)29(3,4)5)20-27(33)31(19-26-8-7-17-35-26)18-22-9-15-25(30)16-10-22/h7-17,21H,6,18-20H2,1-5H3.

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

N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 494.68 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).