N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide

C28H27F3N2O5S — CID 4565514

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 4565514) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 4565514
• Molecular Formula: C28H27F3N2O5S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C28H27F3N2O5S/c29-28(30,31)21-5-1-4-20(13-21)27(35)33(15-22-6-2-10-36-22)17-26(34)32(16-23-7-3-11-39-23)14-19-8-9-24-25(12-19)38-18-37-24/h1,3-5,7-9,11-13,22H,2,6,10,14-18H2
• InChIKey: ZKMUPRSOGQDEKB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 4565514) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The InChIKey is ZKMUPRSOGQDEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5S/c29-28(30,31)21-5-1-4-20(13-21)27(35)33(15-22-6-2-10-36-22)17-26(34)32(16-23-7-3-11-39-23)14-19-8-9-24-25(12-19)38-18-37-24/h1,3-5,7-9,11-13,22H,2,6,10,14-18H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 560.59 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4565514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).