1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone

C23H25F3N2O5S — CID 46839297

IUPAC1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H25F3N2O5S/c1-15(29)17-4-6-18(7-5-17)27-10-12-28(13-11-27)22(30)20-14-19(34(3,31)32)8-9-21(20)33-16(2)23(24,25)26/h4-9,14,16H,10-13H2,1-3H3
InChIKeyAUOFMPDTQJOGSS-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.58
Rot. Bonds6

About 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 46839297) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID46839297
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H25F3N2O5S/c1-15(29)17-4-6-18(7-5-17)27-10-12-28(13-11-27)22(30)20-14-19(34(3,31)32)8-9-21(20)33-16(2)23(24,25)26/h4-9,14,16H,10-13H2,1-3H3
InChIKeyAUOFMPDTQJOGSS-UHFFFAOYSA-N
XLogP3.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

4-(4-(3-(4-(dimethylamino)phenyl)-3-oxopropoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620561
(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11155030
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11225426
4-[4-(2-Cyclohexyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11237095
3-Fluoro-4-[4-(2-isobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11248146
4-[4-[2-(Cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 11317045
4-[4-(2-Cyclopentyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11465585
1-(3-Fluoro-4-(4-(2-isopropoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11488045
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514
1-(4-(4-(2-Sec-butoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580752

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone (CID 46839297) is 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is AUOFMPDTQJOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-15(29)17-4-6-18(7-5-17)27-10-12-28(13-11-27)22(30)20-14-19(34(3,31)32)8-9-21(20)33-16(2)23(24,25)26/h4-9,14,16H,10-13H2,1-3H3.
What are the key properties of 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 498.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 46839297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).