1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C21H17F9N2O3S — CID 42625791

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F9N2O3S/c22-19(23,24)14-3-1-13(2-4-14)9-18(33)31-5-7-32(8-6-31)36(34,35)17-11-15(20(25,26)27)10-16(12-17)21(28,29)30/h1-4,10-12H,5-9H2
InChIKeyDCVDKKGXPNGVFS-UHFFFAOYSA-N
MW548.43 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 42625791) has the molecular formula C21H17F9N2O3S and a molecular weight of 548.43 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID42625791
Molecular FormulaC21H17F9N2O3S
Molecular Weight548.43 g/mol
Exact Mass548.08
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F9N2O3S/c22-19(23,24)14-3-1-13(2-4-14)9-18(33)31-5-7-32(8-6-31)36(34,35)17-11-15(20(25,26)27)10-16(12-17)21(28,29)30/h1-4,10-12H,5-9H2
InChIKeyDCVDKKGXPNGVFS-UHFFFAOYSA-N
XLogP4.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 2729564
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24945479
1-(4-Trifluoromethylphenylacetyl)-4-(3-bromo-5-trifluoromethylphenylsulfonyl)piperazine
CID 42625463
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(phenyl)methanone
CID 13458368
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
Cyclohexyl(4-(3,5-dimethylphenylsulfonyl)piperazin-1-yl)methanone
CID 24944970
(4-(Biphenyl-3-ylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 24944973
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 24945796
2-Phenyl-1-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethanone
CID 1148036
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 4042358
(4-(3-(2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 42625791) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DCVDKKGXPNGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9N2O3S/c22-19(23,24)14-3-1-13(2-4-14)9-18(33)31-5-7-32(8-6-31)36(34,35)17-11-15(20(25,26)27)10-16(12-17)21(28,29)30/h1-4,10-12H,5-9H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 548.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 42625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).