4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C31H38FN3O2S — CID 4081615

About 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 4081615) has the molecular formula C31H38FN3O2S and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 4081615
• Molecular Formula: C31H38FN3O2S
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1
• InChI: InChI=1S/C31H38FN3O2S/c1-31(2,3)26-12-10-25(11-13-26)30(37)34(19-18-33-16-4-5-17-33)23-29(36)35(22-28-7-6-20-38-28)21-24-8-14-27(32)15-9-24/h6-15,20H,4-5,16-19,21-23H2,1-3H3
• InChIKey: QWYGEEWWKINIAM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 4081615) is 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CC(C)(C)c1ccc(C(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is QWYGEEWWKINIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2S/c1-31(2,3)26-12-10-25(11-13-26)30(37)34(19-18-33-16-4-5-17-33)23-29(36)35(22-28-7-6-20-38-28)21-24-8-14-27(32)15-9-24/h6-15,20H,4-5,16-19,21-23H2,1-3H3.

What are the key properties of 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?

4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 535.73 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 4081615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).