benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C35H34F3N7O5S — CID 159376712

IUPACbenzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILESO=S(=O)([O-])c1ccccc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C29H28F3N7O2.C6H6O3S/c1-19-26(25-12-15-34-38(25)23-10-8-21(33-2)9-11-23)37(27(40)35-22-13-16-39(3,4)17-14-22)28(41)36(19)24-7-5-6-20(18-24)29(30,31)32;7-10(8,9)6-4-2-1-3-5-6/h5-12,15,18,22H,13-14,16-17H2,1,3-4H3;1-5H,(H,7,8,9)
InChIKeyLKKHIUPHTLWMLC-UHFFFAOYSA-N
MW721.76 g/mol
LogP5.76
Rot. Bonds5

About benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 159376712) has the molecular formula C35H34F3N7O5S and a molecular weight of 721.76 g/mol. Its IUPAC name is benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

Compound Namebenzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
PubChem CID159376712
Molecular FormulaC35H34F3N7O5S
Molecular Weight721.76 g/mol
Exact Mass721.23
IUPAC Namebenzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILESO=S(=O)([O-])c1ccccc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C29H28F3N7O2.C6H6O3S/c1-19-26(25-12-15-34-38(25)23-10-8-21(33-2)9-11-23)37(27(40)35-22-13-16-39(3,4)17-14-22)28(41)36(19)24-7-5-6-20(18-24)29(30,31)32;7-10(8,9)6-4-2-1-3-5-6/h5-12,15,18,22H,13-14,16-17H2,1,3-4H3;1-5H,(H,7,8,9)
InChIKeyLKKHIUPHTLWMLC-UHFFFAOYSA-N
XLogP5.76
TPSA135.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.76
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The IUPAC name of benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 159376712) is benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.
What is the SMILES notation for benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The canonical SMILES for benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is O=S(=O)([O-])c1ccccc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CC[N+](C)(C)CC2)cc1.
What is the InChIKey of benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The InChIKey is LKKHIUPHTLWMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2.C6H6O3S/c1-19-26(25-12-15-34-38(25)23-10-8-21(33-2)9-11-23)37(27(40)35-22-13-16-39(3,4)17-14-22)28(41)36(19)24-7-5-6-20(18-24)29(30,31)32;7-10(8,9)6-4-2-1-3-5-6/h5-12,15,18,22H,13-14,16-17H2,1,3-4H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 721.76 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;N-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 159376712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).