(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine

C18H20F3N3O2S — CID 129398328

IUPAC(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H20F3N3O2S/c1-14-12-23(13-15-5-3-2-4-6-15)9-10-24(14)27(25,26)16-7-8-17(22-11-16)18(19,20)21/h2-8,11,14H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyJVBANTJSWWWTIR-CQSZACIVSA-N
MW399.44 g/mol
LogP3.00
Rot. Bonds4

About (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine

(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine (PubChem CID 129398328) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
PubChem CID129398328
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H20F3N3O2S/c1-14-12-23(13-15-5-3-2-4-6-15)9-10-24(14)27(25,26)16-7-8-17(22-11-16)18(19,20)21/h2-8,11,14H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyJVBANTJSWWWTIR-CQSZACIVSA-N
XLogP3.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
2-methyl-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
CID 141195146
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24733018
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649956
1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol
CID 139393856

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine (CID 129398328) is (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine is C[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is JVBANTJSWWWTIR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-14-12-23(13-15-5-3-2-4-6-15)9-10-24(14)27(25,26)16-7-8-17(22-11-16)18(19,20)21/h2-8,11,14H,9-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine?
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 399.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 129398328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).