2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid

C27H34FN3O2 — CID 118310651

IUPAC2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(CC(=O)O)c(F)cc32)CC(C)(C)C1
InChIInChI=1S/C27H34FN3O2/c1-16(2)18-6-8-20(9-7-18)29-26-30-23-11-19(12-25(32)33)22(28)13-24(23)31(26)21-10-17(3)14-27(4,5)15-21/h6-9,11,13,16-17,21H,10,12,14-15H2,1-5H3,(H,29,30)(H,32,33)
InChIKeyLDTUJXQAJHFZTM-UHFFFAOYSA-N
MW451.59 g/mol
LogP7.06
Rot. Bonds6

About 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid

2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid (PubChem CID 118310651) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
PubChem CID118310651
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(CC(=O)O)c(F)cc32)CC(C)(C)C1
InChIInChI=1S/C27H34FN3O2/c1-16(2)18-6-8-20(9-7-18)29-26-30-23-11-19(12-25(32)33)22(28)13-24(23)31(26)21-10-17(3)14-27(4,5)15-21/h6-9,11,13,16-17,21H,10,12,14-15H2,1-5H3,(H,29,30)(H,32,33)
InChIKeyLDTUJXQAJHFZTM-UHFFFAOYSA-N
XLogP7.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid (CID 118310651) is 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid is CC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(CC(=O)O)c(F)cc32)CC(C)(C)C1.
What is the InChIKey of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The InChIKey is LDTUJXQAJHFZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-16(2)18-6-8-20(9-7-18)29-26-30-23-11-19(12-25(32)33)22(28)13-24(23)31(26)21-10-17(3)14-27(4,5)15-21/h6-9,11,13,16-17,21H,10,12,14-15H2,1-5H3,(H,29,30)(H,32,33).
What are the key properties of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid?
2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid has a molecular weight of 451.59 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118310651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).