N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

C29H31F4N3O4 — CID 4056444

About N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 4056444) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 4056444
• Molecular Formula: C29H31F4N3O4
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C(F)(F)F)cc2)o1
• InChI: InChI=1S/C29H31F4N3O4/c1-21-2-11-26(40-21)19-36(18-22-3-9-25(30)10-4-22)27(37)20-35(13-12-34-14-16-39-17-15-34)28(38)23-5-7-24(8-6-23)29(31,32)33/h2-11H,12-20H2,1H3
• InChIKey: YUGTUTAWHQFTLJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 66.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (CID 4056444) is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C(F)(F)F)cc2)o1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide?

The InChIKey is YUGTUTAWHQFTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O4/c1-21-2-11-26(40-21)19-36(18-22-3-9-25(30)10-4-22)27(37)20-35(13-12-34-14-16-39-17-15-34)28(38)23-5-7-24(8-6-23)29(31,32)33/h2-11H,12-20H2,1H3.

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

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 561.58 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4056444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).