1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

C26H24F2N2O4S — CID 11856404

IUPAC1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C26H24F2N2O4S/c1-17(31)18-7-10-25(24(28)15-18)29-11-13-30(14-12-29)26(32)22-16-19(35(2,33)34)8-9-20(22)21-5-3-4-6-23(21)27/h3-10,15-16H,11-14H2,1-2H3
InChIKeyNHFYHYFJQNHOMS-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 11856404) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID11856404
Molecular FormulaC26H24F2N2O4S
Molecular Weight498.55 g/mol
Exact Mass498.14
IUPAC Name1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C26H24F2N2O4S/c1-17(31)18-7-10-25(24(28)15-18)29-11-13-30(14-12-29)26(32)22-16-19(35(2,33)34)8-9-20(22)21-5-3-4-6-23(21)27/h3-10,15-16H,11-14H2,1-2H3
InChIKeyNHFYHYFJQNHOMS-UHFFFAOYSA-N
XLogP4.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 11856404) is 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3F)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is NHFYHYFJQNHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c1-17(31)18-7-10-25(24(28)15-18)29-11-13-30(14-12-29)26(32)22-16-19(35(2,33)34)8-9-20(22)21-5-3-4-6-23(21)27/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 498.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).