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

C28H36FN3O2 — CID 118318681

IUPACmethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C28H36FN3O2/c1-17(2)19-7-9-21(10-8-19)30-27-31-24-12-20(13-26(33)34-6)23(29)14-25(24)32(27)22-11-18(3)15-28(4,5)16-22/h7-10,12,14,17-18,22H,11,13,15-16H2,1-6H3,(H,30,31)/t18-,22+/m1/s1
InChIKeyZGSXCHRTIDJRSZ-GCJKJVERSA-N
MW465.61 g/mol
LogP7.15
Rot. Bonds6

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

methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (PubChem CID 118318681) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
PubChem CID118318681
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Namemethyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1F
InChIInChI=1S/C28H36FN3O2/c1-17(2)19-7-9-21(10-8-19)30-27-31-24-12-20(13-26(33)34-6)23(29)14-25(24)32(27)22-11-18(3)15-28(4,5)16-22/h7-10,12,14,17-18,22H,11,13,15-16H2,1-6H3,(H,30,31)/t18-,22+/m1/s1
InChIKeyZGSXCHRTIDJRSZ-GCJKJVERSA-N
XLogP7.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate (CID 118318681) is methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is COC(=O)Cc1cc2nc(Nc3ccc(C(C)C)cc3)n([C@H]3C[C@@H](C)CC(C)(C)C3)c2cc1F.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
The InChIKey is ZGSXCHRTIDJRSZ-GCJKJVERSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-17(2)19-7-9-21(10-8-19)30-27-31-24-12-20(13-26(33)34-6)23(29)14-25(24)32(27)22-11-18(3)15-28(4,5)16-22/h7-10,12,14,17-18,22H,11,13,15-16H2,1-6H3,(H,30,31)/t18-,22+/m1/s1.
What are the key properties of methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate?
methyl 2-[6-fluoro-2-(4-propan-2-ylanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate has a molecular weight of 465.61 g/mol, XLogP of 7.15, 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-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate is sourced from PubChem (CID 118318681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).