N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide

C28H26F6N2O5 — CID 5186694

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 5186694) has the molecular formula C28H26F6N2O5 and a molecular weight of 584.51 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 5186694
• Molecular Formula: C28H26F6N2O5
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.17
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)o1
• InChI: InChI=1S/C28H26F6N2O5/c1-16(2)36(26(38)19-9-20(27(29,30)31)11-21(10-19)28(32,33)34)14-25(37)35(13-22-6-4-17(3)41-22)12-18-5-7-23-24(8-18)40-15-39-23/h4-11,16H,12-15H2,1-3H3
• InChIKey: LBJSXZHGLZDOEI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide (CID 5186694) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is LBJSXZHGLZDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5/c1-16(2)36(26(38)19-9-20(27(29,30)31)11-21(10-19)28(32,33)34)14-25(37)35(13-22-6-4-17(3)41-22)12-18-5-7-23-24(8-18)40-15-39-23/h4-11,16H,12-15H2,1-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 584.51 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 5186694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).