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

C22H27F3N2O4S — CID 55346498

IUPAC1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H27F3N2O4S/c1-2-17-6-8-20(9-7-17)31-16-19(28)15-26-10-12-27(13-11-26)32(29,30)21-5-3-4-18(14-21)22(23,24)25/h3-9,14,19,28H,2,10-13,15-16H2,1H3
InChIKeyJWELEGAZKAIDQP-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.01
Rot. Bonds8

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

1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 55346498) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID55346498
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H27F3N2O4S/c1-2-17-6-8-20(9-7-17)31-16-19(28)15-26-10-12-27(13-11-26)32(29,30)21-5-3-4-18(14-21)22(23,24)25/h3-9,14,19,28H,2,10-13,15-16H2,1H3
InChIKeyJWELEGAZKAIDQP-UHFFFAOYSA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 42998367
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
CID 26918029
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
(2S)-1-(3-bromophenoxy)-3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 2114419
1-pyrrolidin-1-yl-3-[4-[3-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 21396081
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 55346498) is 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is CCc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is JWELEGAZKAIDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-2-17-6-8-20(9-7-17)31-16-19(28)15-26-10-12-27(13-11-26)32(29,30)21-5-3-4-18(14-21)22(23,24)25/h3-9,14,19,28H,2,10-13,15-16H2,1H3.
What are the key properties of 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 472.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 55346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).