[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone

C18H15F6N3O3S — CID 24979152

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15F6N3O3S/c19-17(20,21)13-9-14(18(22,23)24)11-15(10-13)31(29,30)27-7-5-26(6-8-27)16(28)12-1-3-25-4-2-12/h1-4,9-11H,5-8H2
InChIKeyXOBAXZSTRVZHKK-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.27
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone

[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 24979152) has the molecular formula C18H15F6N3O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID24979152
Molecular FormulaC18H15F6N3O3S
Molecular Weight467.39 g/mol
Exact Mass467.07
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15F6N3O3S/c19-17(20,21)13-9-14(18(22,23)24)11-15(10-13)31(29,30)27-7-5-26(6-8-27)16(28)12-1-3-25-4-2-12/h1-4,9-11H,5-8H2
InChIKeyXOBAXZSTRVZHKK-UHFFFAOYSA-N
XLogP3.27
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cnv-2197944
CID 44595848
Piperazine moiety, 6
CID 57339813
3-(piperidin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide
CID 812621
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 130431478
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 2710694
1-(3-Chlorobenzenesulfonyl)-4-(pyridine-4-carbonyl)piperazine
CID 8115719
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 2102315
3-(piperidin-1-ylsulfonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 2666416
3-(benzylsulfamoyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18107686
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]benzamide
CID 73353940
N-ethyl-4-methyl-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2334644
N-ethyl-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2355921

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone (CID 24979152) is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is XOBAXZSTRVZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3S/c19-17(20,21)13-9-14(18(22,23)24)11-15(10-13)31(29,30)27-7-5-26(6-8-27)16(28)12-1-3-25-4-2-12/h1-4,9-11H,5-8H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 467.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 24979152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).