1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium

C78H75F8N9O+4 — CID 158510048

IUPAC1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
SMILESCC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C15H14N2.C15H14NO.C14H10F8N2.C12H15N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-12(16,17)7-13(18,19)10-9(14(20,21)22)11(15)24(23-10)8-5-3-2-4-6-8;1-10-6-4-5-7-12(10)14-9-8-11(2)13(14)3/h3-15H,16H2,1-2H3;2*3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3/q+1;;+1;;+1/p+1
InChIKeyYKZUEMLTERUSKR-UHFFFAOYSA-O
MW1306.50 g/mol
LogP17.78
Rot. Bonds10

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium (PubChem CID 158510048) has the molecular formula C78H75F8N9O+4 and a molecular weight of 1306.50 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
PubChem CID158510048
Molecular FormulaC78H75F8N9O+4
Molecular Weight1306.50 g/mol
Exact Mass1305.59
IUPAC Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
SMILESCC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C15H14N2.C15H14NO.C14H10F8N2.C12H15N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-12(16,17)7-13(18,19)10-9(14(20,21)22)11(15)24(23-10)8-5-3-2-4-6-8;1-10-6-4-5-7-12(10)14-9-8-11(2)13(14)3/h3-15H,16H2,1-2H3;2*3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3/q+1;;+1;;+1/p+1
InChIKeyYKZUEMLTERUSKR-UHFFFAOYSA-O
XLogP17.78
TPSA72.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.50
LogP ≤ 517.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium with MolForge

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Related Compounds

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US10022387, Example 49
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US10022387, Example 53
CID 122447482
US10022387, Example 57
CID 122447538
US10022387, Example 48
CID 122447575
2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447474
2-(1H-benzimidazol-2-yl)-6-(2-ethylindazol-6-yl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447481
[2-[4-[[2-[(1,3-Benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123179954
5-[3-fluoro-5-[3-fluoro-5-[5-(3-fluorophenyl)-2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-(1H-indol-3-ylmethyl)-1,3-oxazole-2-carboxamide
CID 126494873
5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide
CID 126494875
[2-[4-[[(2S,3S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 144903062
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium (CID 158510048) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium is CC(F)(F)CC(F)(F)c1nn(-c2ccccc2)c(F)c1C(F)(F)F.Cc1ccccc1-[n+]1ccc(C)n1C.Cc1ccccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1oc2ccccc2[n+]1C.
What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium?
The InChIKey is YKZUEMLTERUSKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N2.C15H14N2.C15H14NO.C14H10F8N2.C12H15N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17(15)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-12(16,17)7-13(18,19)10-9(14(20,21)22)11(15)24(23-10)8-5-3-2-4-6-8;1-10-6-4-5-7-12(10)14-9-8-11(2)13(14)3/h3-15H,16H2,1-2H3;2*3-10H,1-2H3;2-6H,7H2,1H3;4-9H,1-3H3/q+1;;+1;;+1/p+1.
What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium?
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium has a molecular weight of 1306.50 g/mol, XLogP of 17.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium is sourced from PubChem (CID 158510048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).