4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C28H33Cl2N7O2 — CID 70900355

IUPAC4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C(C)CCC
InChIInChI=1S/C28H33Cl2N7O2/c1-5-7-17(3)28(4)32-25(20-13-21(29)15-22(30)14-20)27(39)37(28)23(8-6-2)18-9-11-19(12-10-18)26(38)31-16-24-33-35-36-34-24/h9-15,17,23H,5-8,16H2,1-4H3,(H,31,38)(H,33,34,35,36)
InChIKeyLXNUMQXOLTZZMF-UHFFFAOYSA-N
MW570.53 g/mol
LogP5.76
Rot. Bonds11

About 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 70900355) has the molecular formula C28H33Cl2N7O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID70900355
Molecular FormulaC28H33Cl2N7O2
Molecular Weight570.53 g/mol
Exact Mass569.21
IUPAC Name4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C(C)CCC
InChIInChI=1S/C28H33Cl2N7O2/c1-5-7-17(3)28(4)32-25(20-13-21(29)15-22(30)14-20)27(39)37(28)23(8-6-2)18-9-11-19(12-10-18)26(38)31-16-24-33-35-36-34-24/h9-15,17,23H,5-8,16H2,1-4H3,(H,31,38)(H,33,34,35,36)
InChIKeyLXNUMQXOLTZZMF-UHFFFAOYSA-N
XLogP5.76
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 70900355) is 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C(C)CCC.
What is the InChIKey of 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is LXNUMQXOLTZZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O2/c1-5-7-17(3)28(4)32-25(20-13-21(29)15-22(30)14-20)27(39)37(28)23(8-6-2)18-9-11-19(12-10-18)26(38)31-16-24-33-35-36-34-24/h9-15,17,23H,5-8,16H2,1-4H3,(H,31,38)(H,33,34,35,36).
What are the key properties of 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 570.53 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-pentan-2-ylimidazol-1-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 70900355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).