1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one

C28H25F2N3O2 — CID 54582203

IUPAC1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2cccc(F)c2)N(C(=O)Cn2cnc3ccccc32)C1c1cccc(F)c1
InChIInChI=1S/C28H25F2N3O2/c1-17-26(19-7-5-9-21(29)13-19)33(25(34)15-32-16-31-23-11-3-4-12-24(23)32)27(18(2)28(17)35)20-8-6-10-22(30)14-20/h3-14,16-18,26-27H,15H2,1-2H3
InChIKeyLAWYXLAHNUVBTP-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.48
Rot. Bonds4

About 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one

1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one (PubChem CID 54582203) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one
PubChem CID54582203
Molecular FormulaC28H25F2N3O2
Molecular Weight473.52 g/mol
Exact Mass473.19
IUPAC Name1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2cccc(F)c2)N(C(=O)Cn2cnc3ccccc32)C1c1cccc(F)c1
InChIInChI=1S/C28H25F2N3O2/c1-17-26(19-7-5-9-21(29)13-19)33(25(34)15-32-16-31-23-11-3-4-12-24(23)32)27(18(2)28(17)35)20-8-6-10-22(30)14-20/h3-14,16-18,26-27H,15H2,1-2H3
InChIKeyLAWYXLAHNUVBTP-UHFFFAOYSA-N
XLogP5.48
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.48
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]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one?
The IUPAC name of 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one (CID 54582203) is 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one is CC1C(=O)C(C)C(c2cccc(F)c2)N(C(=O)Cn2cnc3ccccc32)C1c1cccc(F)c1.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one?
The InChIKey is LAWYXLAHNUVBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-17-26(19-7-5-9-21(29)13-19)33(25(34)15-32-16-31-23-11-3-4-12-24(23)32)27(18(2)28(17)35)20-8-6-10-22(30)14-20/h3-14,16-18,26-27H,15H2,1-2H3.
What are the key properties of 1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one?
1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one has a molecular weight of 473.52 g/mol, XLogP of 5.48, 4 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]-2,6-bis(3-fluorophenyl)-3,5-dimethylpiperidin-4-one is sourced from PubChem (CID 54582203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).