1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C24H24F6N2O3S — CID 87662439

IUPAC1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O3S/c1-15-14-31(8-9-32(15)22(33)10-16-2-6-19(7-3-16)23(25,26)27)36(34,35)21-12-18(17-4-5-17)11-20(13-21)24(28,29)30/h2-3,6-7,11-13,15,17H,4-5,8-10,14H2,1H3
InChIKeyWVHIBLDFBFSFQF-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.07
Rot. Bonds5

About 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 87662439) has the molecular formula C24H24F6N2O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID87662439
Molecular FormulaC24H24F6N2O3S
Molecular Weight534.52 g/mol
Exact Mass534.14
IUPAC Name1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F6N2O3S/c1-15-14-31(8-9-32(15)22(33)10-16-2-6-19(7-3-16)23(25,26)27)36(34,35)21-12-18(17-4-5-17)11-20(13-21)24(28,29)30/h2-3,6-7,11-13,15,17H,4-5,8-10,14H2,1H3
InChIKeyWVHIBLDFBFSFQF-UHFFFAOYSA-N
XLogP5.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(phenyl)methanone
CID 13458368
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895826
(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-(3,4-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
(4-(3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625549
2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one
CID 42625639

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 87662439) is 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC1CN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WVHIBLDFBFSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O3S/c1-15-14-31(8-9-32(15)22(33)10-16-2-6-19(7-3-16)23(25,26)27)36(34,35)21-12-18(17-4-5-17)11-20(13-21)24(28,29)30/h2-3,6-7,11-13,15,17H,4-5,8-10,14H2,1H3.
What are the key properties of 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 534.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 87662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).