1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone

C23H24F4N2O5S — CID 69037825

IUPAC1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCCC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C23H24F4N2O5S/c1-15(30)16-3-5-20(19(24)13-16)28-8-10-29(11-9-28)22(31)18-14-17(35(2,32)33)4-6-21(18)34-12-7-23(25,26)27/h3-6,13-14H,7-12H2,1-2H3
InChIKeyBQIYILJBYLNGKX-UHFFFAOYSA-N
MW516.51 g/mol
LogP3.73
Rot. Bonds7

About 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 69037825) has the molecular formula C23H24F4N2O5S and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID69037825
Molecular FormulaC23H24F4N2O5S
Molecular Weight516.51 g/mol
Exact Mass516.13
IUPAC Name1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCCC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C23H24F4N2O5S/c1-15(30)16-3-5-20(19(24)13-16)28-8-10-29(11-9-28)22(31)18-14-17(35(2,32)33)4-6-21(18)34-12-7-23(25,26)27/h3-6,13-14H,7-12H2,1-2H3
InChIKeyBQIYILJBYLNGKX-UHFFFAOYSA-N
XLogP3.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(2,2-dimethylpropoxy)-N-methylbenzenesulfonamide
CID 69037529
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 38748199
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 68839627
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone (CID 69037825) is 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCCC(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is BQIYILJBYLNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O5S/c1-15(30)16-3-5-20(19(24)13-16)28-8-10-29(11-9-28)22(31)18-14-17(35(2,32)33)4-6-21(18)34-12-7-23(25,26)27/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 516.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 69037825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).