[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H23BrF3N3O3S2 — CID 15989571

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23BrF3N3O3S2/c22-18-4-5-19(32-18)33(30,31)28-8-6-15(7-9-28)20(29)27-12-10-26(11-13-27)17-3-1-2-16(14-17)21(23,24)25/h1-5,14-15H,6-13H2
InChIKeyBYKFTMFWCLSCJS-UHFFFAOYSA-N
MW566.47 g/mol
LogP4.28
Rot. Bonds4

About [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 15989571) has the molecular formula C21H23BrF3N3O3S2 and a molecular weight of 566.47 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID15989571
Molecular FormulaC21H23BrF3N3O3S2
Molecular Weight566.47 g/mol
Exact Mass565.03
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23BrF3N3O3S2/c22-18-4-5-19(32-18)33(30,31)28-8-6-15(7-9-28)20(29)27-12-10-26(11-13-27)17-3-1-2-16(14-17)21(23,24)25/h1-5,14-15H,6-13H2
InChIKeyBYKFTMFWCLSCJS-UHFFFAOYSA-N
XLogP4.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 15989571) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is BYKFTMFWCLSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O3S2/c22-18-4-5-19(32-18)33(30,31)28-8-6-15(7-9-28)20(29)27-12-10-26(11-13-27)17-3-1-2-16(14-17)21(23,24)25/h1-5,14-15H,6-13H2.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 566.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).