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

C17H18F6N2O4S — CID 55344290

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F6N2O4S/c18-16(19,20)11-8-12(17(21,22)23)10-13(9-11)30(27,28)25-5-3-24(4-6-25)15(26)14-2-1-7-29-14/h8-10,14H,1-7H2
InChIKeyQBKZHSNKQZVFSB-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.74
Rot. Bonds3

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

[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 55344290) has the molecular formula C17H18F6N2O4S and a molecular weight of 460.40 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID55344290
Molecular FormulaC17H18F6N2O4S
Molecular Weight460.40 g/mol
Exact Mass460.09
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F6N2O4S/c18-16(19,20)11-8-12(17(21,22)23)10-13(9-11)30(27,28)25-5-3-24(4-6-25)15(26)14-2-1-7-29-14/h8-10,14H,1-7H2
InChIKeyQBKZHSNKQZVFSB-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55352620
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 51169379
[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone (CID 55344290) is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is QBKZHSNKQZVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O4S/c18-16(19,20)11-8-12(17(21,22)23)10-13(9-11)30(27,28)25-5-3-24(4-6-25)15(26)14-2-1-7-29-14/h8-10,14H,1-7H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 460.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 55344290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).