pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

C17H16F3N3O4S — CID 9164844

IUPACpyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)27-14-3-5-15(6-4-14)28(25,26)23-10-8-22(9-11-23)16(24)13-2-1-7-21-12-13/h1-7,12H,8-11H2
InChIKeyQODJQPHYLKRIPZ-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.13
Rot. Bonds4

About pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 9164844) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID9164844
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Namepyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H16F3N3O4S/c18-17(19,20)27-14-3-5-15(6-4-14)28(25,26)23-10-8-22(9-11-23)16(24)13-2-1-7-21-12-13/h1-7,12H,8-11H2
InChIKeyQODJQPHYLKRIPZ-UHFFFAOYSA-N
XLogP2.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 9164844) is pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is QODJQPHYLKRIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c18-17(19,20)27-14-3-5-15(6-4-14)28(25,26)23-10-8-22(9-11-23)16(24)13-2-1-7-21-12-13/h1-7,12H,8-11H2.
What are the key properties of pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 415.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).