(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

C21H21F7N2O3S — CID 16721125

IUPAC(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
InChIInChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1
InChIKeyZWASRJHIEFYJGL-BFUOFWGJSA-N
MW514.46 g/mol
LogP4.51
Rot. Bonds4

About (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 16721125) has the molecular formula C21H21F7N2O3S and a molecular weight of 514.46 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID16721125
Molecular FormulaC21H21F7N2O3S
Molecular Weight514.46 g/mol
Exact Mass514.12
IUPAC Name(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
InChIInChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1
InChIKeyZWASRJHIEFYJGL-BFUOFWGJSA-N
XLogP4.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 16721125) is (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is ZWASRJHIEFYJGL-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 514.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 16721125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).