1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C17H17BrF3N3O2S — CID 69406729

IUPAC1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1ccc(Br)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17BrF3N3O2S/c18-14-5-3-13(4-6-14)12-27(25,26)24-10-8-23(9-11-24)16-15(17(19,20)21)2-1-7-22-16/h1-7H,8-12H2
InChIKeyFHEJPRLZZLBTBK-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.51
Rot. Bonds4

About 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 69406729) has the molecular formula C17H17BrF3N3O2S and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID69406729
Molecular FormulaC17H17BrF3N3O2S
Molecular Weight464.31 g/mol
Exact Mass463.02
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1ccc(Br)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17BrF3N3O2S/c18-14-5-3-13(4-6-14)12-27(25,26)24-10-8-23(9-11-24)16-15(17(19,20)21)2-1-7-22-16/h1-7H,8-12H2
InChIKeyFHEJPRLZZLBTBK-UHFFFAOYSA-N
XLogP3.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 69406729) is 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is O=S(=O)(Cc1ccc(Br)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is FHEJPRLZZLBTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O2S/c18-14-5-3-13(4-6-14)12-27(25,26)24-10-8-23(9-11-24)16-15(17(19,20)21)2-1-7-22-16/h1-7H,8-12H2.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 464.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 69406729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).