3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C35H35Cl3N6O4 — CID 23383017

About 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 23383017) has the molecular formula C35H35Cl3N6O4 and a molecular weight of 710.06 g/mol. Its IUPAC name is 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• PubChem CID: 23383017
• Molecular Formula: C35H35Cl3N6O4
• Molecular Weight: 710.06 g/mol
• Exact Mass: 708.18
• IUPAC Name: 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• SMILES: CCC(Oc1ccc(C)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cccn2)c1
• InChI: InChI=1S/C35H35Cl3N6O4/c1-6-27(48-28-13-12-20(3)16-24(28)35(4,5)7-2)33(46)40-23-11-8-10-21(17-23)32(45)41-31-30(43-15-9-14-39-43)34(47)44(42-31)29-25(37)18-22(36)19-26(29)38/h8-19,27,30H,6-7H2,1-5H3,(H,40,46)(H,41,42,45)
• InChIKey: KDSPIPXCGXDKKI-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.06
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 23383017) is 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

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

The canonical SMILES for 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCC(Oc1ccc(C)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cccn2)c1.

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

The InChIKey is KDSPIPXCGXDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl3N6O4/c1-6-27(48-28-13-12-20(3)16-24(28)35(4,5)7-2)33(46)40-23-11-8-10-21(17-23)32(45)41-31-30(43-15-9-14-39-43)34(47)44(42-31)29-25(37)18-22(36)19-26(29)38/h8-19,27,30H,6-7H2,1-5H3,(H,40,46)(H,41,42,45).

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

3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 710.06 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 23383017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).