(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

C15H18F3N3O2S — CID 8689830

IUPAC(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyHPRBRTIHVYDSDJ-LBPRGKRZSA-N
MW361.39 g/mol
LogP2.17
Rot. Bonds4

About (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile

(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 8689830) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
PubChem CID8689830
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Name(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
SMILESC[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1
InChIKeyHPRBRTIHVYDSDJ-LBPRGKRZSA-N
XLogP2.17
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile (CID 8689830) is (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is C[C@@H](C#N)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is HPRBRTIHVYDSDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-12(10-19)11-20-6-8-21(9-7-20)24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,12H,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile?
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 361.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 8689830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).