1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid

C38H40FN3O5S — CID 142198273

IUPAC1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESCCN(c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)S(=O)(=O)CC
InChIInChI=1S/C38H40FN3O5S/c1-4-41(48(45,46)5-2)30-16-18-32(26-13-11-25(3)12-14-26)28(21-30)24-47-31-17-19-33(34(39)23-31)37-40-35-22-27(38(43)44)15-20-36(35)42(37)29-9-7-6-8-10-29/h11-23,29H,4-10,24H2,1-3H3,(H,43,44)
InChIKeyFDEDCNWBLGTPNU-UHFFFAOYSA-N
MW669.82 g/mol
LogP8.78
Rot. Bonds11

About 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (PubChem CID 142198273) has the molecular formula C38H40FN3O5S and a molecular weight of 669.82 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
PubChem CID142198273
Molecular FormulaC38H40FN3O5S
Molecular Weight669.82 g/mol
Exact Mass669.27
IUPAC Name1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
SMILESCCN(c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)S(=O)(=O)CC
InChIInChI=1S/C38H40FN3O5S/c1-4-41(48(45,46)5-2)30-16-18-32(26-13-11-25(3)12-14-26)28(21-30)24-47-31-17-19-33(34(39)23-31)37-40-35-22-27(38(43)44)15-20-36(35)42(37)29-9-7-6-8-10-29/h11-23,29H,4-10,24H2,1-3H3,(H,43,44)
InChIKeyFDEDCNWBLGTPNU-UHFFFAOYSA-N
XLogP8.78
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Jtk-109
CID 11686018
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CID 10144617
2-[4-[[5-Chloro-2-(3-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144618
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid (CID 142198273) is 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is CCN(c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)S(=O)(=O)CC.
What is the InChIKey of 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
The InChIKey is FDEDCNWBLGTPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN3O5S/c1-4-41(48(45,46)5-2)30-16-18-32(26-13-11-25(3)12-14-26)28(21-30)24-47-31-17-19-33(34(39)23-31)37-40-35-22-27(38(43)44)15-20-36(35)42(37)29-9-7-6-8-10-29/h11-23,29H,4-10,24H2,1-3H3,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid has a molecular weight of 669.82 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[[5-[ethyl(ethylsulfonyl)amino]-2-(4-methylphenyl)phenyl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).