1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C17H19BrCl2F3N3O — CID 171285546

IUPAC1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cncc(Br)c2)N2CCNCC2)cc1
InChIInChI=1S/C17H17BrF3N3O.2ClH/c18-14-9-13(10-23-11-14)16(24-7-5-22-6-8-24)12-1-3-15(4-2-12)25-17(19,20)21;;/h1-4,9-11,16,22H,5-8H2;2*1H/t16-;;/m1../s1
InChIKeyJTOVOCVTMSTQGC-GGMCWBHBSA-N
MW489.16 g/mol
LogP4.58
Rot. Bonds4

About 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171285546) has the molecular formula C17H19BrCl2F3N3O and a molecular weight of 489.16 g/mol. Its IUPAC name is 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171285546
Molecular FormulaC17H19BrCl2F3N3O
Molecular Weight489.16 g/mol
Exact Mass487.00
IUPAC Name1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cncc(Br)c2)N2CCNCC2)cc1
InChIInChI=1S/C17H17BrF3N3O.2ClH/c18-14-9-13(10-23-11-14)16(24-7-5-22-6-8-24)12-1-3-15(4-2-12)25-17(19,20)21;;/h1-4,9-11,16,22H,5-8H2;2*1H/t16-;;/m1../s1
InChIKeyJTOVOCVTMSTQGC-GGMCWBHBSA-N
XLogP4.58
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.16
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171276830
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)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171285546) is 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2cncc(Br)c2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is JTOVOCVTMSTQGC-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H17BrF3N3O.2ClH/c18-14-9-13(10-23-11-14)16(24-7-5-22-6-8-24)12-1-3-15(4-2-12)25-17(19,20)21;;/h1-4,9-11,16,22H,5-8H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 489.16 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).