2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid

C39H39FN4O5 — CID 15956784

IUPAC2-[4-[bis[4-(dimethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)N(C)C)OC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F
InChIInChI=1S/C39H39FN4O5/c1-42(2)37(45)26-14-10-24(11-15-26)35(25-12-16-27(17-13-25)38(46)43(3)4)49-30-19-20-31(32(40)23-30)36-41-33-22-28(39(47)48)18-21-34(33)44(36)29-8-6-5-7-9-29/h10-23,29,35H,5-9H2,1-4H3,(H,47,48)
InChIKeyNLWCQULRIYJSJI-UHFFFAOYSA-N
MW662.70 g/mol
LogP6.50
Rot. Bonds9

About 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid

2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid (PubChem CID 15956784) has the molecular formula C39H39FN4O5 and a molecular weight of 662.70 g/mol. Its IUPAC name is 2-[4-[bis[4-(dimethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
PubChem CID15956784
Molecular FormulaC39H39FN4O5
Molecular Weight662.70 g/mol
Exact Mass662.29
IUPAC Name2-[4-[bis[4-(dimethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)N(C)C)OC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F
InChIInChI=1S/C39H39FN4O5/c1-42(2)37(45)26-14-10-24(11-15-26)35(25-12-16-27(17-13-25)38(46)43(3)4)49-30-19-20-31(32(40)23-30)36-41-33-22-28(39(47)48)18-21-34(33)44(36)29-8-6-5-7-9-29/h10-23,29,35H,5-9H2,1-4H3,(H,47,48)
InChIKeyNLWCQULRIYJSJI-UHFFFAOYSA-N
XLogP6.50
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity1090

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid?
The IUPAC name of 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid (CID 15956784) is 2-[4-[bis[4-(dimethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid?
The canonical SMILES for 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid is CN(C)C(=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)N(C)C)OC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F.
What is the InChIKey of 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid?
The InChIKey is NLWCQULRIYJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN4O5/c1-42(2)37(45)26-14-10-24(11-15-26)35(25-12-16-27(17-13-25)38(46)43(3)4)49-30-19-20-31(32(40)23-30)36-41-33-22-28(39(47)48)18-21-34(33)44(36)29-8-6-5-7-9-29/h10-23,29,35H,5-9H2,1-4H3,(H,47,48).
What are the key properties of 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid?
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid has a molecular weight of 662.70 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid is sourced from PubChem (CID 15956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).