1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C20H22F4N2O4S — CID 4797521

IUPAC1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H22F4N2O4S/c21-17-6-2-3-7-18(17)30-14-15(27)13-25-9-11-26(12-10-25)31(28,29)19-8-4-1-5-16(19)20(22,23)24/h1-8,15,27H,9-14H2
InChIKeyZCHOCWJXTRZZKB-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.59
Rot. Bonds7

About 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 4797521) has the molecular formula C20H22F4N2O4S and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID4797521
Molecular FormulaC20H22F4N2O4S
Molecular Weight462.47 g/mol
Exact Mass462.12
IUPAC Name1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H22F4N2O4S/c21-17-6-2-3-7-18(17)30-14-15(27)13-25-9-11-26(12-10-25)31(28,29)19-8-4-1-5-16(19)20(22,23)24/h1-8,15,27H,9-14H2
InChIKeyZCHOCWJXTRZZKB-UHFFFAOYSA-N
XLogP2.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 4797521) is 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC(O)COc2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is ZCHOCWJXTRZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O4S/c21-17-6-2-3-7-18(17)30-14-15(27)13-25-9-11-26(12-10-25)31(28,29)19-8-4-1-5-16(19)20(22,23)24/h1-8,15,27H,9-14H2.
What are the key properties of 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 462.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4797521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).