1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C22H19F9N2O3S — CID 24944639

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F9N2O3S/c23-20(24,25)15-4-1-14(2-5-15)3-6-19(34)32-7-9-33(10-8-32)37(35,36)18-12-16(21(26,27)28)11-17(13-18)22(29,30)31/h1-2,4-5,11-13H,3,6-10H2
InChIKeyTXZCVOQELQFKST-UHFFFAOYSA-N
MW562.45 g/mol
LogP5.21
Rot. Bonds5

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

1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 24944639) has the molecular formula C22H19F9N2O3S and a molecular weight of 562.45 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID24944639
Molecular FormulaC22H19F9N2O3S
Molecular Weight562.45 g/mol
Exact Mass562.10
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F9N2O3S/c23-20(24,25)15-4-1-14(2-5-15)3-6-19(34)32-7-9-33(10-8-32)37(35,36)18-12-16(21(26,27)28)11-17(13-18)22(29,30)31/h1-2,4-5,11-13H,3,6-10H2
InChIKeyTXZCVOQELQFKST-UHFFFAOYSA-N
XLogP5.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.21
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-Dichlorophenylsulfonyl)piperazin-1-yl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
CID 24945636
1-(4-Trifluoromethylphenylacetyl)-4-(3-bromo-5-trifluoromethylphenylsulfonyl)piperazine
CID 42625463
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
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
Cyclohexyl(4-(3,5-dimethylphenylsulfonyl)piperazin-1-yl)methanone
CID 24944970
(4-(Biphenyl-3-ylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 24944973
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 24944639) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccc(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]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is TXZCVOQELQFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F9N2O3S/c23-20(24,25)15-4-1-14(2-5-15)3-6-19(34)32-7-9-33(10-8-32)37(35,36)18-12-16(21(26,27)28)11-17(13-18)22(29,30)31/h1-2,4-5,11-13H,3,6-10H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 562.45 g/mol, XLogP of 5.21, 5 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]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 24944639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).