4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium

C66H73F2N14O2S2+3 — CID 157418824

IUPAC4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3
InChIKeyBPEAFCYGJXKJJI-UHFFFAOYSA-Q
MW1196.54 g/mol
LogP13.23
Rot. Bonds15

About 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium

4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 157418824) has the molecular formula C66H73F2N14O2S2+3 and a molecular weight of 1196.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
PubChem CID157418824
Molecular FormulaC66H73F2N14O2S2+3
Molecular Weight1196.54 g/mol
Exact Mass1195.54
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3
InChIKeyBPEAFCYGJXKJJI-UHFFFAOYSA-Q
XLogP13.23
TPSA193.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.54
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 71450103
4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]-2-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 71453733
4-[4-(4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-1H-imidazol-5-yl]pyridine
CID 44271389
5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
CID 67237003
5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
CID 67237004
4-[4-(4-fluorophenyl)-2-[4-[4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]sulfinylphenyl]-1H-imidazol-5-yl]pyridine
CID 135183921
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(3-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 136950079
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 136950084
2-fluoro-N-[[5-[6-[2-[4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenyl]sulfinylethyl]-2-pyridinyl]-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 155313683
methane;bis(4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole);1-[4-(3-methylsulfonylphenyl)phenyl]-4-[(2R)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)phenyl]imidazole
CID 160207904
3-benzylsulfanyl-5-[2-(4-fluorophenyl)ethyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazole;5-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole;6-fluoro-3-[[4-[3-(1-methylimidazol-4-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole;5-fluoro-3-[[4-[3-(1-methylimidazol-4-yl)propyl]-5-[3-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole;3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole;3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 163819976
(2Z,7Z,11Z,16E,22E,27Z,31Z)-17,37-bis(1-benzylimidazol-2-yl)-2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorocyclohexyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1(40),2,4,6(48),7,9,11,13(46),14,16,18,20,22,24,26(44),27,29,31,34,38-icosaene
CID 177392474

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium (CID 157418824) is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium is CC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is BPEAFCYGJXKJJI-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3.
What are the key properties of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 1196.54 g/mol, XLogP of 13.23, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 157418824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).