3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide

C27H32F3N3O6 — CID 137365586

About 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide

3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 137365586) has the molecular formula C27H32F3N3O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 137365586
• Molecular Formula: C27H32F3N3O6
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CCOc1cccc(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C(C)C)c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H32F3N3O6/c1-6-39-20-9-7-8-18(14-20)25(36)31-16(4)24(35)33-22(17-10-12-19(38-5)13-11-17)26(37)32-21(15(2)3)23(34)27(28,29)30/h7-16,21-22H,6H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)
• InChIKey: ZBTXYJJPRXQXMN-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide (CID 137365586) is 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide is CCOc1cccc(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C(C)C)c2ccc(OC)cc2)c1.

What is the InChIKey of 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is ZBTXYJJPRXQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O6/c1-6-39-20-9-7-8-18(14-20)25(36)31-16(4)24(35)33-22(17-10-12-19(38-5)13-11-17)26(37)32-21(15(2)3)23(34)27(28,29)30/h7-16,21-22H,6H2,1-5H3,(H,31,36)(H,32,37)(H,33,35).

What are the key properties of 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide?

3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 551.56 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 137365586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).