1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

C19H21F3N2O2S — CID 30493587

IUPAC1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESC[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H21F3N2O2S/c1-15(16-6-3-2-4-7-16)23-10-12-24(13-11-23)27(25,26)18-9-5-8-17(14-18)19(20,21)22/h2-9,14-15H,10-13H2,1H3/t15-/m1/s1
InChIKeyJEGHFTNTXBMRAJ-OAHLLOKOSA-N
MW398.45 g/mol
LogP3.77
Rot. Bonds4

About 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 30493587) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID30493587
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESC[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H21F3N2O2S/c1-15(16-6-3-2-4-7-16)23-10-12-24(13-11-23)27(25,26)18-9-5-8-17(14-18)19(20,21)22/h2-9,14-15H,10-13H2,1H3/t15-/m1/s1
InChIKeyJEGHFTNTXBMRAJ-OAHLLOKOSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
(2S)-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8689356
(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354
1-(benzenesulfonyl)-4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine
CID 95760565
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 30493587) is 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is C[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is JEGHFTNTXBMRAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-15(16-6-3-2-4-7-16)23-10-12-24(13-11-23)27(25,26)18-9-5-8-17(14-18)19(20,21)22/h2-9,14-15H,10-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 398.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 30493587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).