(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H20Cl2F3N3O2 — CID 171306932

IUPAC(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18F3N3O2.2ClH/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyUTZXVOMSZJZDGO-FFXKMJQXSA-N
MW402.24 g/mol
LogP3.30
Rot. Bonds5

About (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306932) has the molecular formula C15H20Cl2F3N3O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306932
Molecular FormulaC15H20Cl2F3N3O2
Molecular Weight402.24 g/mol
Exact Mass401.09
IUPAC Name(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18F3N3O2.2ClH/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyUTZXVOMSZJZDGO-FFXKMJQXSA-N
XLogP3.30
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
1-[(1R)-3-fluoro-1-[2-methoxy-5-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171171231
(3S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174639
(4R)-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173831
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171225
1-[(1S)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279670
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304667

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306932) is (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc(OC(F)(F)F)cc1[C@@H](CC#N)N1CCNCC1.Cl.Cl.
What is the InChIKey of (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is UTZXVOMSZJZDGO-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H18F3N3O2.2ClH/c1-22-14-3-2-11(23-15(16,17)18)10-12(14)13(4-5-19)21-8-6-20-7-9-21;;/h2-3,10,13,20H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 402.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).