2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride

C19H20Cl2F3N3O — CID 171288065

IUPAC2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccccc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C19H18F3N3O.2ClH/c20-19(21,22)26-16-7-5-14(6-8-16)18(25-11-9-24-10-12-25)17-4-2-1-3-15(17)13-23;;/h1-8,18,24H,9-12H2;2*1H/t18-;;/m1../s1
InChIKeyUYEGBTQTZHBPJR-JPKZNVRTSA-N
MW434.29 g/mol
LogP4.30
Rot. Bonds4

About 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride (PubChem CID 171288065) has the molecular formula C19H20Cl2F3N3O and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
PubChem CID171288065
Molecular FormulaC19H20Cl2F3N3O
Molecular Weight434.29 g/mol
Exact Mass433.09
IUPAC Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccccc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C19H18F3N3O.2ClH/c20-19(21,22)26-16-7-5-14(6-8-16)18(25-11-9-24-10-12-25)17-4-2-1-3-15(17)13-23;;/h1-8,18,24H,9-12H2;2*1H/t18-;;/m1../s1
InChIKeyUYEGBTQTZHBPJR-JPKZNVRTSA-N
XLogP4.30
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile
CID 171299620
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171272639
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(R)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171285266
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride (CID 171288065) is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccccc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride?
The InChIKey is UYEGBTQTZHBPJR-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H18F3N3O.2ClH/c20-19(21,22)26-16-7-5-14(6-8-16)18(25-11-9-24-10-12-25)17-4-2-1-3-15(17)13-23;;/h1-8,18,24H,9-12H2;2*1H/t18-;;/m1../s1.
What are the key properties of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride?
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride has a molecular weight of 434.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171288065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).