sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride

C23H22ClF4N4Na — CID 173464018

IUPACsodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride
SMILESCc1c(C(C)(C)C)nn(C)c1-c1nc2c(Cl)cc(-c3c(F)cccc3C(F)(F)F)cc2[nH]1.[H-].[Na+]
InChIInChI=1S/C23H21ClF4N4.Na.H/c1-11-19(32(5)31-20(11)22(2,3)4)21-29-16-10-12(9-14(24)18(16)30-21)17-13(23(26,27)28)7-6-8-15(17)25;;/h6-10H,1-5H3,(H,29,30);;/q;+1;-1
InChIKeyVEHBVMLYJIPTCH-UHFFFAOYSA-N
MW488.89 g/mol
LogP4.16
Rot. Bonds2

About sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride

sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride (PubChem CID 173464018) has the molecular formula C23H22ClF4N4Na and a molecular weight of 488.89 g/mol. Its IUPAC name is sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride.

Molecular Properties

Compound Namesodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride
PubChem CID173464018
Molecular FormulaC23H22ClF4N4Na
Molecular Weight488.89 g/mol
Exact Mass488.14
IUPAC Namesodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride
SMILESCc1c(C(C)(C)C)nn(C)c1-c1nc2c(Cl)cc(-c3c(F)cccc3C(F)(F)F)cc2[nH]1.[H-].[Na+]
InChIInChI=1S/C23H21ClF4N4.Na.H/c1-11-19(32(5)31-20(11)22(2,3)4)21-29-16-10-12(9-14(24)18(16)30-21)17-13(23(26,27)28)7-6-8-15(17)25;;/h6-10H,1-5H3,(H,29,30);;/q;+1;-1
InChIKeyVEHBVMLYJIPTCH-UHFFFAOYSA-N
XLogP4.16
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazole;hydrochloride
CID 159076041
2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 137210026
2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-5-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine;hydrochloride
CID 137253019
2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-methoxy-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine;methanesulfonic acid
CID 137253026
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1H-benzimidazole
CID 64722297
2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride
CID 158679112
benzenesulfonic acid;2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-4-pyrrolidin-1-yl-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 137253015
5-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-3-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole
CID 22065210
4-chloro-2-(4-fluorophenyl)-6-methyl-1H-benzimidazole
CID 91686424
4-chloro-2-(3-chloro-4-methylphenyl)-1H-benzimidazole
CID 28690834
2-(2,6-difluorophenyl)-3-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 58200671
2-(3-chloro-4-iodophenyl)-4-fluoro-1H-benzimidazole
CID 103222483

Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride?
The IUPAC name of sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride (CID 173464018) is sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride.
What is the SMILES notation for sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride?
The canonical SMILES for sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride is Cc1c(C(C)(C)C)nn(C)c1-c1nc2c(Cl)cc(-c3c(F)cccc3C(F)(F)F)cc2[nH]1.[H-].[Na+].
What is the InChIKey of sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride?
The InChIKey is VEHBVMLYJIPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4.Na.H/c1-11-19(32(5)31-20(11)22(2,3)4)21-29-16-10-12(9-14(24)18(16)30-21)17-13(23(26,27)28)7-6-8-15(17)25;;/h6-10H,1-5H3,(H,29,30);;/q;+1;-1.
What are the key properties of sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride?
sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride has a molecular weight of 488.89 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3-tert-butyl-1,4-dimethylpyrazol-5-yl)-4-chloro-6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazole;hydride is sourced from PubChem (CID 173464018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).