N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

C31H31F6N3O6 — CID 4070122

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4070122) has the molecular formula C31H31F6N3O6 and a molecular weight of 655.59 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 4070122
• Molecular Formula: C31H31F6N3O6
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C31H31F6N3O6/c1-20-2-4-25(46-20)17-40(16-21-3-5-26-27(12-21)45-19-44-26)28(41)18-39(7-6-38-8-10-43-11-9-38)29(42)22-13-23(30(32,33)34)15-24(14-22)31(35,36)37/h2-5,12-15H,6-11,16-19H2,1H3
• InChIKey: KHLZRMIVXNKYIE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 4070122) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is KHLZRMIVXNKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O6/c1-20-2-4-25(46-20)17-40(16-21-3-5-26-27(12-21)45-19-44-26)28(41)18-39(7-6-38-8-10-43-11-9-38)29(42)22-13-23(30(32,33)34)15-24(14-22)31(35,36)37/h2-5,12-15H,6-11,16-19H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 655.59 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).