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

C21H16F10N2O3S — CID 24944641

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1F)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16F10N2O3S/c22-17-11-13(19(23,24)25)2-1-12(17)7-18(34)32-3-5-33(6-4-32)37(35,36)16-9-14(20(26,27)28)8-15(10-16)21(29,30)31/h1-2,8-11H,3-7H2
InChIKeyHVXVGAYALWGLOO-UHFFFAOYSA-N
MW566.42 g/mol
LogP4.96
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 24944641) has the molecular formula C21H16F10N2O3S and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID24944641
Molecular FormulaC21H16F10N2O3S
Molecular Weight566.42 g/mol
Exact Mass566.07
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1F)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16F10N2O3S/c22-17-11-13(19(23,24)25)2-1-12(17)7-18(34)32-3-5-33(6-4-32)37(35,36)16-9-14(20(26,27)28)8-15(10-16)21(29,30)31/h1-2,8-11H,3-7H2
InChIKeyHVXVGAYALWGLOO-UHFFFAOYSA-N
XLogP4.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone (CID 24944641) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1F)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-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HVXVGAYALWGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F10N2O3S/c22-17-11-13(19(23,24)25)2-1-12(17)7-18(34)32-3-5-33(6-4-32)37(35,36)16-9-14(20(26,27)28)8-15(10-16)21(29,30)31/h1-2,8-11H,3-7H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 566.42 g/mol, XLogP of 4.96, 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-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 24944641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).