(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H20Cl2F3N3O — CID 171306916

IUPAC(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)c(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H18F3N3O.2ClH/c1-22-11-2-3-12(13(10-11)15(16,17)18)14(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyJOOHYNKIXVJBHQ-FMOMHUKBSA-N
MW386.25 g/mol
LogP3.42
Rot. Bonds4

About (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306916) has the molecular formula C15H20Cl2F3N3O and a molecular weight of 386.25 g/mol. Its IUPAC name is (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306916
Molecular FormulaC15H20Cl2F3N3O
Molecular Weight386.25 g/mol
Exact Mass385.09
IUPAC Name(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)c(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H18F3N3O.2ClH/c1-22-11-2-3-12(13(10-11)15(16,17)18)14(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyJOOHYNKIXVJBHQ-FMOMHUKBSA-N
XLogP3.42
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171067
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171165648
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279467
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171171020
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306916) is (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc([C@@H](CC#N)N2CCNCC2)c(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is JOOHYNKIXVJBHQ-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H18F3N3O.2ClH/c1-22-11-2-3-12(13(10-11)15(16,17)18)14(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,14,20H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 386.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).