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

C34H37Cl3N4O4 — CID 54517431

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

3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 54517431) has the molecular formula C34H37Cl3N4O4 and a molecular weight of 672.05 g/mol. Its IUPAC name is 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 54517431
• Molecular Formula: C34H37Cl3N4O4
• Molecular Weight: 672.05 g/mol
• Exact Mass: 670.19
• IUPAC Name: 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: CCC(C)(C)c1ccc(OC(C(=O)Nc2cccc(C(=O)Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C(C)(C)CC)cc1
• InChI: InChI=1S/C34H37Cl3N4O4/c1-7-33(3,4)21-12-14-24(15-13-21)45-30(34(5,6)8-2)32(44)38-23-11-9-10-20(16-23)31(43)39-27-19-28(42)41(40-27)29-25(36)17-22(35)18-26(29)37/h9-19,30,40H,7-8H2,1-6H3,(H,38,44)(H,39,43)
• InChIKey: YNJJGYIBPGZEJN-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.05
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (CID 54517431) is 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

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

The canonical SMILES for 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is CCC(C)(C)c1ccc(OC(C(=O)Nc2cccc(C(=O)Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)C(C)(C)CC)cc1.

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

The InChIKey is YNJJGYIBPGZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl3N4O4/c1-7-33(3,4)21-12-14-24(15-13-21)45-30(34(5,6)8-2)32(44)38-23-11-9-10-20(16-23)31(43)39-27-19-28(42)41(40-27)29-25(36)17-22(35)18-26(29)37/h9-19,30,40H,7-8H2,1-6H3,(H,38,44)(H,39,43).

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

3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 672.05 g/mol, XLogP of 8.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 54517431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).