3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

C37H40Cl3N5O6 — CID 54425765

About 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 54425765) has the molecular formula C37H40Cl3N5O6 and a molecular weight of 757.11 g/mol. Its IUPAC name is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 54425765
• Molecular Formula: C37H40Cl3N5O6
• Molecular Weight: 757.11 g/mol
• Exact Mass: 755.20
• IUPAC Name: 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N3CCOC3=O)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H40Cl3N5O6/c1-7-36(3,4)22-12-13-28(25(17-22)37(5,6)8-2)51-20-29(46)41-24-11-9-10-21(16-24)33(47)42-32-31(44-14-15-50-35(44)49)34(48)45(43-32)30-26(39)18-23(38)19-27(30)40/h9-13,16-19,43H,7-8,14-15,20H2,1-6H3,(H,41,46)(H,42,47)
• InChIKey: WDYNRWDUZBIFFY-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.11
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (CID 54425765) is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N3CCOC3=O)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is WDYNRWDUZBIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl3N5O6/c1-7-36(3,4)22-12-13-28(25(17-22)37(5,6)8-2)51-20-29(46)41-24-11-9-10-21(16-24)33(47)42-32-31(44-14-15-50-35(44)49)34(48)45(43-32)30-26(39)18-23(38)19-27(30)40/h9-13,16-19,43H,7-8,14-15,20H2,1-6H3,(H,41,46)(H,42,47).

What are the key properties of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 757.11 g/mol, XLogP of 8.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 54425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).