1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid

C34H37FN4O5 — CID 16729591

IUPAC1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C34H37FN4O5/c1-37(2)33(40)22-8-12-30(38-14-16-43-17-15-38)24(18-22)21-44-26-10-11-27(28(35)20-26)32-36-29-19-23(34(41)42)9-13-31(29)39(32)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42)
InChIKeyVUZGFECHAHIDOL-UHFFFAOYSA-N
MW600.69 g/mol
LogP6.16
Rot. Bonds8

About 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (PubChem CID 16729591) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
PubChem CID16729591
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C34H37FN4O5/c1-37(2)33(40)22-8-12-30(38-14-16-43-17-15-38)24(18-22)21-44-26-10-11-27(28(35)20-26)32-36-29-19-23(34(41)42)9-13-31(29)39(32)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42)
InChIKeyVUZGFECHAHIDOL-UHFFFAOYSA-N
XLogP6.16
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (CID 16729591) is 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is CN(C)C(=O)c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The InChIKey is VUZGFECHAHIDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-37(2)33(40)22-8-12-30(38-14-16-43-17-15-38)24(18-22)21-44-26-10-11-27(28(35)20-26)32-36-29-19-23(34(41)42)9-13-31(29)39(32)25-6-4-3-5-7-25/h8-13,18-20,25H,3-7,14-17,21H2,1-2H3,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).