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

C29H35FN4O5 — CID 3457806

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

N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3457806) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3457806
• Molecular Formula: C29H35FN4O5
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: COc1ccccc1NC(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1
• InChI: InChI=1S/C29H35FN4O5/c1-22-7-12-25(39-22)20-34(19-23-8-10-24(30)11-9-23)28(35)21-33(14-13-32-15-17-38-18-16-32)29(36)31-26-5-3-4-6-27(26)37-2/h3-12H,13-21H2,1-2H3,(H,31,36)
• InChIKey: NLFKOTCYSBIVOB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3457806) is N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is COc1ccccc1NC(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1.

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

The InChIKey is NLFKOTCYSBIVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-22-7-12-25(39-22)20-34(19-23-8-10-24(30)11-9-23)28(35)21-33(14-13-32-15-17-38-18-16-32)29(36)31-26-5-3-4-6-27(26)37-2/h3-12H,13-21H2,1-2H3,(H,31,36).

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

N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 538.62 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3457806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).