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

C18H20F6N2O4S — CID 112827101

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F6N2O4S/c19-17(20,21)13-7-14(18(22,23)24)9-15(8-13)31(28,29)26-5-3-25(4-6-26)16(27)11-30-10-12-1-2-12/h7-9,12H,1-6,10-11H2
InChIKeyVHVBAEDVQLQPMO-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.98
Rot. Bonds6

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

1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 112827101) has the molecular formula C18H20F6N2O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID112827101
Molecular FormulaC18H20F6N2O4S
Molecular Weight474.42 g/mol
Exact Mass474.10
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F6N2O4S/c19-17(20,21)13-7-14(18(22,23)24)9-15(8-13)31(28,29)26-5-3-25(4-6-26)16(27)11-30-10-12-1-2-12/h7-9,12H,1-6,10-11H2
InChIKeyVHVBAEDVQLQPMO-UHFFFAOYSA-N
XLogP2.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27828995
3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55719765
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
CID 78821056
[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42625862
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone (CID 112827101) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone is O=C(COCC1CC1)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-(cyclopropylmethoxy)ethanone?
The InChIKey is VHVBAEDVQLQPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O4S/c19-17(20,21)13-7-14(18(22,23)24)9-15(8-13)31(28,29)26-5-3-25(4-6-26)16(27)11-30-10-12-1-2-12/h7-9,12H,1-6,10-11H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone?
1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 474.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 112827101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).