4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid

C35H35FN6O3 — CID 142198404

IUPAC4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)c(COc2ccc(-c3nc4cc(/C(=N/N)NN)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H35FN6O3/c1-21-7-14-28(22-8-10-23(11-9-22)35(43)44)25(17-21)20-45-27-13-15-29(30(36)19-27)34-39-31-18-24(33(40-37)41-38)12-16-32(31)42(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20,37-38H2,1H3,(H,40,41)(H,43,44)
InChIKeyREFSVTRIYMCXBH-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.68
Rot. Bonds8

About 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid

4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid (PubChem CID 142198404) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid
PubChem CID142198404
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC Name4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)c(COc2ccc(-c3nc4cc(/C(=N/N)NN)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C35H35FN6O3/c1-21-7-14-28(22-8-10-23(11-9-22)35(43)44)25(17-21)20-45-27-13-15-29(30(36)19-27)34-39-31-18-24(33(40-37)41-38)12-16-32(31)42(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20,37-38H2,1H3,(H,40,41)(H,43,44)
InChIKeyREFSVTRIYMCXBH-UHFFFAOYSA-N
XLogP6.68
TPSA140.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Jtk-109
CID 11686018
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[[5-Chloro-2-(3-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144618
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[[5-Chloro-2-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188077

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid (CID 142198404) is 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid is Cc1ccc(-c2ccc(C(=O)O)cc2)c(COc2ccc(-c3nc4cc(/C(=N/N)NN)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid?
The InChIKey is REFSVTRIYMCXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-21-7-14-28(22-8-10-23(11-9-22)35(43)44)25(17-21)20-45-27-13-15-29(30(36)19-27)34-39-31-18-24(33(40-37)41-38)12-16-32(31)42(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20,37-38H2,1H3,(H,40,41)(H,43,44).
What are the key properties of 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid?
4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid has a molecular weight of 606.70 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[5-[(Z)-N-aminocarbamohydrazonoyl]-1-cyclohexylbenzimidazol-2-yl]-3-fluorophenoxy]methyl]-4-methylphenyl]benzoic acid is sourced from PubChem (CID 142198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).