2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid

C37H33ClFN7O4 — CID 6483229

IUPAC2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O
InChIInChI=1S/C37H33ClFN7O4/c1-21(37(48)49)40-36(47)25-9-14-29(23-10-15-31(39)30(38)18-23)26(17-25)20-50-28-12-7-22(8-13-28)35-41-32-19-24(34-42-44-45-43-34)11-16-33(32)46(35)27-5-3-2-4-6-27/h7-19,21,27H,2-6,20H2,1H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKeyQMVLAAAIBCVPHT-UHFFFAOYSA-N
MW694.17 g/mol
LogP7.63
Rot. Bonds10

About 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid

2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid (PubChem CID 6483229) has the molecular formula C37H33ClFN7O4 and a molecular weight of 694.17 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
PubChem CID6483229
Molecular FormulaC37H33ClFN7O4
Molecular Weight694.17 g/mol
Exact Mass693.23
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O
InChIInChI=1S/C37H33ClFN7O4/c1-21(37(48)49)40-36(47)25-9-14-29(23-10-15-31(39)30(38)18-23)26(17-25)20-50-28-12-7-22(8-13-28)35-41-32-19-24(34-42-44-45-43-34)11-16-33(32)46(35)27-5-3-2-4-6-27/h7-19,21,27H,2-6,20H2,1H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKeyQMVLAAAIBCVPHT-UHFFFAOYSA-N
XLogP7.63
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.17
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Jtk-109
CID 11686018
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-[[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-[[2-(4-Chlorophenyl)-5-(morpholine-4-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845799
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845800

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid (CID 6483229) is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QMVLAAAIBCVPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN7O4/c1-21(37(48)49)40-36(47)25-9-14-29(23-10-15-31(39)30(38)18-23)26(17-25)20-50-28-12-7-22(8-13-28)35-41-32-19-24(34-42-44-45-43-34)11-16-33(32)46(35)27-5-3-2-4-6-27/h7-19,21,27H,2-6,20H2,1H3,(H,40,47)(H,48,49)(H,42,43,44,45).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid?
2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid has a molecular weight of 694.17 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 6483229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).