4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile

C21H22F3N3O3S — CID 58925887

IUPAC4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-15-14-26(18-7-3-16(13-25)4-8-18)11-12-27(15)31(29,30)19-9-5-17(6-10-19)20(2,28)21(22,23)24/h3-10,15,28H,11-12,14H2,1-2H3/t15-,20?/m1/s1
InChIKeyXGBKLFYOCFTHPU-IWPPFLRJSA-N
MW453.49 g/mol
LogP3.23
Rot. Bonds4

About 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile

4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile (PubChem CID 58925887) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
PubChem CID58925887
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-15-14-26(18-7-3-16(13-25)4-8-18)11-12-27(15)31(29,30)19-9-5-17(6-10-19)20(2,28)21(22,23)24/h3-10,15,28H,11-12,14H2,1-2H3/t15-,20?/m1/s1
InChIKeyXGBKLFYOCFTHPU-IWPPFLRJSA-N
XLogP3.23
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile (CID 58925887) is 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile is C[C@@H]1CN(c2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
The InChIKey is XGBKLFYOCFTHPU-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-15-14-26(18-7-3-16(13-25)4-8-18)11-12-27(15)31(29,30)19-9-5-17(6-10-19)20(2,28)21(22,23)24/h3-10,15,28H,11-12,14H2,1-2H3/t15-,20?/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile?
4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile has a molecular weight of 453.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 58925887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).