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

C38H43FN4O5 — CID 142999825

IUPAC1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NC4CCCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H43FN4O5/c39-32-23-30(13-14-31(32)36-41-33-22-26(38(45)46)12-16-35(33)43(36)29-9-5-2-6-10-29)48-24-27-21-25(37(44)40-28-7-3-1-4-8-28)11-15-34(27)42-17-19-47-20-18-42/h11-16,21-23,28-29H,1-10,17-20,24H2,(H,40,44)(H,45,46)
InChIKeyIWRSEUZPXZDAMU-UHFFFAOYSA-N
MW654.78 g/mol
LogP7.52
Rot. Bonds9

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

1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (PubChem CID 142999825) has the molecular formula C38H43FN4O5 and a molecular weight of 654.78 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
PubChem CID142999825
Molecular FormulaC38H43FN4O5
Molecular Weight654.78 g/mol
Exact Mass654.32
IUPAC Name1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NC4CCCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C38H43FN4O5/c39-32-23-30(13-14-31(32)36-41-33-22-26(38(45)46)12-16-35(33)43(36)29-9-5-2-6-10-29)48-24-27-21-25(37(44)40-28-7-3-1-4-8-28)11-15-34(27)42-17-19-47-20-18-42/h11-16,21-23,28-29H,1-10,17-20,24H2,(H,40,44)(H,45,46)
InChIKeyIWRSEUZPXZDAMU-UHFFFAOYSA-N
XLogP7.52
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (CID 142999825) is 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NC4CCCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The InChIKey is IWRSEUZPXZDAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN4O5/c39-32-23-30(13-14-31(32)36-41-33-22-26(38(45)46)12-16-35(33)43(36)29-9-5-2-6-10-29)48-24-27-21-25(37(44)40-28-7-3-1-4-8-28)11-15-34(27)42-17-19-47-20-18-42/h11-16,21-23,28-29H,1-10,17-20,24H2,(H,40,44)(H,45,46).
What are the key properties of 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid has a molecular weight of 654.78 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[5-(cyclohexylcarbamoyl)-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142999825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).