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

C29H32F4N4O4 — CID 5052077

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

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 5052077) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 5052077
• Molecular Formula: C29H32F4N4O4
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C29H32F4N4O4/c1-21-5-10-26(41-21)19-37(18-22-6-8-24(30)9-7-22)27(38)20-36(12-11-35-13-15-40-16-14-35)28(39)34-25-4-2-3-23(17-25)29(31,32)33/h2-10,17H,11-16,18-20H2,1H3,(H,34,39)
• InChIKey: XINJJXSATYFGPQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 5052077) is N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)Nc2cccc(C(F)(F)F)c2)o1.

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

The InChIKey is XINJJXSATYFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-21-5-10-26(41-21)19-37(18-22-6-8-24(30)9-7-22)27(38)20-36(12-11-35-13-15-40-16-14-35)28(39)34-25-4-2-3-23(17-25)29(31,32)33/h2-10,17H,11-16,18-20H2,1H3,(H,34,39).

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

N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 576.59 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 5052077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).