4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid

C27H34FN3O2 — CID 118318346

IUPAC4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C27H34FN3O2/c1-16(2)17-7-9-18(10-8-17)29-25-30-23-21(12-11-20(22(23)28)24(32)33)31(25)19-13-26(3,4)15-27(5,6)14-19/h7-12,16,19H,13-15H2,1-6H3,(H,29,30)(H,32,33)
InChIKeyPRJRMOOAEVMWHK-UHFFFAOYSA-N
MW451.59 g/mol
LogP7.52
Rot. Bonds5

About 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid

4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 118318346) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID118318346
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C27H34FN3O2/c1-16(2)17-7-9-18(10-8-17)29-25-30-23-21(12-11-20(22(23)28)24(32)33)31(25)19-13-26(3,4)15-27(5,6)14-19/h7-12,16,19H,13-15H2,1-6H3,(H,29,30)(H,32,33)
InChIKeyPRJRMOOAEVMWHK-UHFFFAOYSA-N
XLogP7.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 118318346) is 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid is CC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2C2CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is PRJRMOOAEVMWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-16(2)17-7-9-18(10-8-17)29-25-30-23-21(12-11-20(22(23)28)24(32)33)31(25)19-13-26(3,4)15-27(5,6)14-19/h7-12,16,19H,13-15H2,1-6H3,(H,29,30)(H,32,33).
What are the key properties of 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid?
4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 451.59 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118318346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).