N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide

C32H40FN3O5 — CID 3955225

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 3955225) has the molecular formula C32H40FN3O5 and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 3955225
• Molecular Formula: C32H40FN3O5
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.30
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCCC2)C(=O)c2ccccc2F)cc1OC
• InChI: InChI=1S/C32H40FN3O5/c1-24-11-13-26(41-24)22-35(18-15-25-12-14-29(39-2)30(21-25)40-3)31(37)23-36(20-19-34-16-7-4-8-17-34)32(38)27-9-5-6-10-28(27)33/h5-6,9-14,21H,4,7-8,15-20,22-23H2,1-3H3
• InChIKey: BOWZEWXFILOQGZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide (CID 3955225) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCCC2)C(=O)c2ccccc2F)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is BOWZEWXFILOQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O5/c1-24-11-13-26(41-24)22-35(18-15-25-12-14-29(39-2)30(21-25)40-3)31(37)23-36(20-19-34-16-7-4-8-17-34)32(38)27-9-5-6-10-28(27)33/h5-6,9-14,21H,4,7-8,15-20,22-23H2,1-3H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 565.69 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 3955225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).