N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

C28H30FN3O6 — CID 5217204

About N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 5217204) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5217204
• Molecular Formula: C28H30FN3O6
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
• SMILES: COc1cc(C(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2)Cc2ccc(F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C28H30FN3O6/c1-18-6-5-7-22(12-18)31-25(33)15-30-26(34)17-32(16-19-8-10-21(29)11-9-19)28(35)20-13-23(36-2)27(38-4)24(14-20)37-3/h5-14H,15-17H2,1-4H3,(H,30,34)(H,31,33)
• InChIKey: FNYHWEZKHSERMS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 5217204) is N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is COc1cc(C(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2)Cc2ccc(F)cc2)cc(OC)c1OC.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?

The InChIKey is FNYHWEZKHSERMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-18-6-5-7-22(12-18)31-25(33)15-30-26(34)17-32(16-19-8-10-21(29)11-9-19)28(35)20-13-23(36-2)27(38-4)24(14-20)37-3/h5-14H,15-17H2,1-4H3,(H,30,34)(H,31,33).

What are the key properties of N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?

N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 523.56 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5217204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).