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

C28H38FN3O2 — CID 139419668

IUPACmethyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate
SMILESCCC(CC(C)(C)CC)n1c(Nc2ccc(C(C)C)cc2)nc2cc(CC(=O)OC)c(F)cc21
InChIInChI=1S/C28H38FN3O2/c1-8-22(17-28(5,6)9-2)32-25-16-23(29)20(15-26(33)34-7)14-24(25)31-27(32)30-21-12-10-19(11-13-21)18(3)4/h10-14,16,18,22H,8-9,15,17H2,1-7H3,(H,30,31)
InChIKeyCPURGDDLGBNRLR-UHFFFAOYSA-N
MW467.63 g/mol
LogP7.54
Rot. Bonds10

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

methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate (PubChem CID 139419668) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate
PubChem CID139419668
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Namemethyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate
SMILESCCC(CC(C)(C)CC)n1c(Nc2ccc(C(C)C)cc2)nc2cc(CC(=O)OC)c(F)cc21
InChIInChI=1S/C28H38FN3O2/c1-8-22(17-28(5,6)9-2)32-25-16-23(29)20(15-26(33)34-7)14-24(25)31-27(32)30-21-12-10-19(11-13-21)18(3)4/h10-14,16,18,22H,8-9,15,17H2,1-7H3,(H,30,31)
InChIKeyCPURGDDLGBNRLR-UHFFFAOYSA-N
XLogP7.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate (CID 139419668) is methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate is CCC(CC(C)(C)CC)n1c(Nc2ccc(C(C)C)cc2)nc2cc(CC(=O)OC)c(F)cc21.
What is the InChIKey of methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate?
The InChIKey is CPURGDDLGBNRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-8-22(17-28(5,6)9-2)32-25-16-23(29)20(15-26(33)34-7)14-24(25)31-27(32)30-21-12-10-19(11-13-21)18(3)4/h10-14,16,18,22H,8-9,15,17H2,1-7H3,(H,30,31).
What are the key properties of methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate?
methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate has a molecular weight of 467.63 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5,5-dimethylheptan-3-yl)-6-fluoro-2-(4-propan-2-ylanilino)benzimidazol-5-yl]acetate is sourced from PubChem (CID 139419668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).