1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine

C16H15BrF3N3O2S — CID 60502319

IUPAC1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1ccc(N2CCN(c3ccc(Br)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C16H15BrF3N3O2S/c17-12-1-6-15(21-11-12)23-9-7-22(8-10-23)13-2-4-14(5-3-13)26(24,25)16(18,19)20/h1-6,11H,7-10H2
InChIKeyVLJUSJUCAPOBNA-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.46
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine

1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 60502319) has the molecular formula C16H15BrF3N3O2S and a molecular weight of 450.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID60502319
Molecular FormulaC16H15BrF3N3O2S
Molecular Weight450.28 g/mol
Exact Mass449.00
IUPAC Name1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1ccc(N2CCN(c3ccc(Br)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C16H15BrF3N3O2S/c17-12-1-6-15(21-11-12)23-9-7-22(8-10-23)13-2-4-14(5-3-13)26(24,25)16(18,19)20/h1-6,11H,7-10H2
InChIKeyVLJUSJUCAPOBNA-UHFFFAOYSA-N
XLogP3.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
1-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)azetidin-3-ol
CID 162745565
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine
CID 107651072
1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55988851
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
4-(5-bromo-2-pyridinyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 78874916
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
2-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
CID 140574461
6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine (CID 60502319) is 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine is O=S(=O)(c1ccc(N2CCN(c3ccc(Br)cn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is VLJUSJUCAPOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O2S/c17-12-1-6-15(21-11-12)23-9-7-22(8-10-23)13-2-4-14(5-3-13)26(24,25)16(18,19)20/h1-6,11H,7-10H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine?
1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 450.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-[4-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 60502319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).