N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

C27H31FN2O3 — CID 3542330

About N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (PubChem CID 3542330) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 3542330
• Molecular Formula: C27H31FN2O3
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.23
• IUPAC Name: N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H31FN2O3/c1-4-20(2)30(27(32)23-11-13-24(28)14-12-23)19-26(31)29(18-25-15-10-21(3)33-25)17-16-22-8-6-5-7-9-22/h5-15,20H,4,16-19H2,1-3H3
• InChIKey: CZKWLDNRMBBXPE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 53.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (CID 3542330) is N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is CZKWLDNRMBBXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-4-20(2)30(27(32)23-11-13-24(28)14-12-23)19-26(31)29(18-25-15-10-21(3)33-25)17-16-22-8-6-5-7-9-22/h5-15,20H,4,16-19H2,1-3H3.

What are the key properties of N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 450.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).