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

C29H38FN3O2 — CID 118318829

IUPACmethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C29H38FN3O2/c1-18(2)19-8-10-21(11-9-19)31-27-32-24-12-20(13-26(34)35-7)23(30)14-25(24)33(27)22-15-28(3,4)17-29(5,6)16-22/h8-12,14,18,22H,13,15-17H2,1-7H3,(H,31,32)
InChIKeyXDSTUALZHFHDPA-UHFFFAOYSA-N
MW479.64 g/mol
LogP7.54
Rot. Bonds6

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

methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate (PubChem CID 118318829) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate
PubChem CID118318829
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Namemethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C29H38FN3O2/c1-18(2)19-8-10-21(11-9-19)31-27-32-24-12-20(13-26(34)35-7)23(30)14-25(24)33(27)22-15-28(3,4)17-29(5,6)16-22/h8-12,14,18,22H,13,15-17H2,1-7H3,(H,31,32)
InChIKeyXDSTUALZHFHDPA-UHFFFAOYSA-N
XLogP7.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate 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 methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate (CID 118318829) is methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate is COC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1F.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate?
The InChIKey is XDSTUALZHFHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-18(2)19-8-10-21(11-9-19)31-27-32-24-12-20(13-26(34)35-7)23(30)14-25(24)33(27)22-15-28(3,4)17-29(5,6)16-22/h8-12,14,18,22H,13,15-17H2,1-7H3,(H,31,32).
What are the key properties of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate?
methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate has a molecular weight of 479.64 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-(3,3,5,5-tetramethylcyclohexyl)benzimidazol-5-yl]acetate is sourced from PubChem (CID 118318829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).