1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C17H17BrF3N3O — CID 171276424

IUPAC1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2cccc(Br)n2)N2CCNCC2)cc1
InChIInChI=1S/C17H17BrF3N3O/c18-15-3-1-2-14(23-15)16(24-10-8-22-9-11-24)12-4-6-13(7-5-12)25-17(19,20)21/h1-7,16,22H,8-11H2/t16-/m0/s1
InChIKeyQIKXKKKRJKPJLC-INIZCTEOSA-N
MW416.24 g/mol
LogP3.74
Rot. Bonds4

About 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171276424) has the molecular formula C17H17BrF3N3O and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171276424
Molecular FormulaC17H17BrF3N3O
Molecular Weight416.24 g/mol
Exact Mass415.05
IUPAC Name1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFC(F)(F)Oc1ccc([C@@H](c2cccc(Br)n2)N2CCNCC2)cc1
InChIInChI=1S/C17H17BrF3N3O/c18-15-3-1-2-14(23-15)16(24-10-8-22-9-11-24)12-4-6-13(7-5-12)25-17(19,20)21/h1-7,16,22H,8-11H2/t16-/m0/s1
InChIKeyQIKXKKKRJKPJLC-INIZCTEOSA-N
XLogP3.74
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280805
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285546

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171276424) is 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is FC(F)(F)Oc1ccc([C@@H](c2cccc(Br)n2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is QIKXKKKRJKPJLC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BrF3N3O/c18-15-3-1-2-14(23-15)16(24-10-8-22-9-11-24)12-4-6-13(7-5-12)25-17(19,20)21/h1-7,16,22H,8-11H2/t16-/m0/s1.
What are the key properties of 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 416.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171276424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).