4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile

C17H15F3N4O2S — CID 162408407

IUPAC4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)15-2-1-3-16(22-15)23-8-10-24(11-9-23)27(25,26)14-6-4-13(12-21)5-7-14/h1-7H,8-11H2
InChIKeyMFGCZIGRVIVXAX-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.48
Rot. Bonds3

About 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 162408407) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID162408407
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)15-2-1-3-16(22-15)23-8-10-24(11-9-23)27(25,26)14-6-4-13(12-21)5-7-14/h1-7H,8-11H2
InChIKeyMFGCZIGRVIVXAX-UHFFFAOYSA-N
XLogP2.48
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile (CID 162408407) is 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MFGCZIGRVIVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c18-17(19,20)15-2-1-3-16(22-15)23-8-10-24(11-9-23)27(25,26)14-6-4-13(12-21)5-7-14/h1-7H,8-11H2.
What are the key properties of 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 396.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 162408407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).