1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one

C28H25F2N3O2 — CID 54581176

IUPAC1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one
SMILESCCC1C(=O)CC(c2ccc(F)cc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccc(F)cc1
InChIInChI=1S/C28H25F2N3O2/c1-2-22-26(34)15-25(18-7-11-20(29)12-8-18)33(28(22)19-9-13-21(30)14-10-19)27(35)16-32-17-31-23-5-3-4-6-24(23)32/h3-14,17,22,25,28H,2,15-16H2,1H3
InChIKeyHFMDKCDIYABJDA-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.62
Rot. Bonds5

About 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one

1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one (PubChem CID 54581176) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one
PubChem CID54581176
Molecular FormulaC28H25F2N3O2
Molecular Weight473.52 g/mol
Exact Mass473.19
IUPAC Name1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one
SMILESCCC1C(=O)CC(c2ccc(F)cc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccc(F)cc1
InChIInChI=1S/C28H25F2N3O2/c1-2-22-26(34)15-25(18-7-11-20(29)12-8-18)33(28(22)19-9-13-21(30)14-10-19)27(35)16-32-17-31-23-5-3-4-6-24(23)32/h3-14,17,22,25,28H,2,15-16H2,1H3
InChIKeyHFMDKCDIYABJDA-UHFFFAOYSA-N
XLogP5.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one?
The IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one (CID 54581176) is 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one is CCC1C(=O)CC(c2ccc(F)cc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one?
The InChIKey is HFMDKCDIYABJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-2-22-26(34)15-25(18-7-11-20(29)12-8-18)33(28(22)19-9-13-21(30)14-10-19)27(35)16-32-17-31-23-5-3-4-6-24(23)32/h3-14,17,22,25,28H,2,15-16H2,1H3.
What are the key properties of 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one?
1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one has a molecular weight of 473.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)acetyl]-3-ethyl-2,6-bis(4-fluorophenyl)piperidin-4-one is sourced from PubChem (CID 54581176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).