1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C17H18F3N3O2S — CID 37067319

IUPAC1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)16-6-2-1-4-14(16)13-22-8-10-23(11-9-22)26(24,25)15-5-3-7-21-12-15/h1-7,12H,8-11,13H2
InChIKeyIQWOSFBSOHSMSR-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.61
Rot. Bonds4

About 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 37067319) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID37067319
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)16-6-2-1-4-14(16)13-22-8-10-23(11-9-22)26(24,25)15-5-3-7-21-12-15/h1-7,12H,8-11,13H2
InChIKeyIQWOSFBSOHSMSR-UHFFFAOYSA-N
XLogP2.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
oxalic acid;N-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902908
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
2-methyl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 63239500
2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 37067366
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinoxaline
CID 56893355
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
CID 37089838
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 37067319) is 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is O=S(=O)(c1cccnc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is IQWOSFBSOHSMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-17(19,20)16-6-2-1-4-14(16)13-22-8-10-23(11-9-22)26(24,25)15-5-3-7-21-12-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 385.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 37067319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).