N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C29H33F3N4O4 — CID 3686641

About N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3686641) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 3686641
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C29H33F3N4O4/c1-22-10-11-26(40-22)20-36(19-23-6-3-2-4-7-23)27(37)21-35(13-12-34-14-16-39-17-15-34)28(38)33-25-9-5-8-24(18-25)29(30,31)32/h2-11,18H,12-17,19-21H2,1H3,(H,33,38)
• InChIKey: WZKKJKAZUXKYEL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3686641) is N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is WZKKJKAZUXKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-22-10-11-26(40-22)20-36(19-23-6-3-2-4-7-23)27(37)21-35(13-12-34-14-16-39-17-15-34)28(38)33-25-9-5-8-24(18-25)29(30,31)32/h2-11,18H,12-17,19-21H2,1H3,(H,33,38).

What are the key properties of N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 558.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3686641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).