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

C28H36FN3O2 — CID 118319038

IUPAC2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCC(C)c1ccc(Nc2nc3cc(CC(=O)O)c(F)cc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C28H36FN3O2/c1-17(2)18-7-9-20(10-8-18)30-26-31-23-11-19(12-25(33)34)22(29)13-24(23)32(26)21-14-27(3,4)16-28(5,6)15-21/h7-11,13,17,21H,12,14-16H2,1-6H3,(H,30,31)(H,33,34)
InChIKeyQQYRFFPVPWVDLU-UHFFFAOYSA-N
MW465.61 g/mol
LogP7.45
Rot. Bonds6

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

2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid (PubChem CID 118319038) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid
PubChem CID118319038
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid
SMILESCC(C)c1ccc(Nc2nc3cc(CC(=O)O)c(F)cc3n2C2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C28H36FN3O2/c1-17(2)18-7-9-20(10-8-18)30-26-31-23-11-19(12-25(33)34)22(29)13-24(23)32(26)21-14-27(3,4)16-28(5,6)15-21/h7-11,13,17,21H,12,14-16H2,1-6H3,(H,30,31)(H,33,34)
InChIKeyQQYRFFPVPWVDLU-UHFFFAOYSA-N
XLogP7.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid (CID 118319038) is 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid is CC(C)c1ccc(Nc2nc3cc(CC(=O)O)c(F)cc3n2C2CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid?
The InChIKey is QQYRFFPVPWVDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-17(2)18-7-9-20(10-8-18)30-26-31-23-11-19(12-25(33)34)22(29)13-24(23)32(26)21-14-27(3,4)16-28(5,6)15-21/h7-11,13,17,21H,12,14-16H2,1-6H3,(H,30,31)(H,33,34).
What are the key properties of 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid?
2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid has a molecular weight of 465.61 g/mol, XLogP of 7.45, 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-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118319038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).