1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C38H38FN3O4S — CID 21943014

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)SC)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F
InChIInChI=1S/C38H38FN3O4S/c1-23(2)40-37(43)25-11-16-31(24-9-14-30(47-3)15-10-24)27(19-25)22-46-29-13-17-32(33(39)21-29)36-41-34-20-26(38(44)45)12-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,23,28H,4-8,22H2,1-3H3,(H,40,43)(H,44,45)
InChIKeyCJOWYEWBXYHDRP-UHFFFAOYSA-N
MW651.80 g/mol
LogP8.10
Rot. Bonds10

About 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 21943014) has the molecular formula C38H38FN3O4S and a molecular weight of 651.80 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID21943014
Molecular FormulaC38H38FN3O4S
Molecular Weight651.80 g/mol
Exact Mass651.26
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)SC)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F
InChIInChI=1S/C38H38FN3O4S/c1-23(2)40-37(43)25-11-16-31(24-9-14-30(47-3)15-10-24)27(19-25)22-46-29-13-17-32(33(39)21-29)36-41-34-20-26(38(44)45)12-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,23,28H,4-8,22H2,1-3H3,(H,40,43)(H,44,45)
InChIKeyCJOWYEWBXYHDRP-UHFFFAOYSA-N
XLogP8.10
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity1040

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 21943014) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is CC(C)NC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)SC)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F.
What is the InChIKey of 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is CJOWYEWBXYHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN3O4S/c1-23(2)40-37(43)25-11-16-31(24-9-14-30(47-3)15-10-24)27(19-25)22-46-29-13-17-32(33(39)21-29)36-41-34-20-26(38(44)45)12-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,23,28H,4-8,22H2,1-3H3,(H,40,43)(H,44,45).
What are the key properties of 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 651.80 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 21943014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).