4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide

C35H31ClFN7O2 — CID 6483252

IUPAC4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H31ClFN7O2/c1-38-35(45)24-9-14-28(22-10-15-30(37)29(36)18-22)25(17-24)20-46-27-12-7-21(8-13-27)34-39-31-19-23(33-40-42-43-41-33)11-16-32(31)44(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,45)(H,40,41,42,43)
InChIKeySPHHNMFRFDVIPX-UHFFFAOYSA-N
MW636.13 g/mol
LogP7.79
Rot. Bonds8

About 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide

4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide (PubChem CID 6483252) has the molecular formula C35H31ClFN7O2 and a molecular weight of 636.13 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
PubChem CID6483252
Molecular FormulaC35H31ClFN7O2
Molecular Weight636.13 g/mol
Exact Mass635.22
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H31ClFN7O2/c1-38-35(45)24-9-14-28(22-10-15-30(37)29(36)18-22)25(17-24)20-46-27-12-7-21(8-13-27)34-39-31-19-23(33-40-42-43-41-33)11-16-32(31)44(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,45)(H,40,41,42,43)
InChIKeySPHHNMFRFDVIPX-UHFFFAOYSA-N
XLogP7.79
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.13
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Jtk-109
CID 11686018
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-Chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845103
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845619
2-[4-[[2-(4-Chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845798
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845800
2-[4-[[5-[Acetyl(methyl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845801

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide (CID 6483252) is 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
The InChIKey is SPHHNMFRFDVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN7O2/c1-38-35(45)24-9-14-28(22-10-15-30(37)29(36)18-22)25(17-24)20-46-27-12-7-21(8-13-27)34-39-31-19-23(33-40-42-43-41-33)11-16-32(31)44(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,38,45)(H,40,41,42,43).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide?
4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide has a molecular weight of 636.13 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide is sourced from PubChem (CID 6483252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).