1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C20H25Cl2F3N2O3 — CID 171287468

IUPAC1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1cccc(OC)c1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H23F3N2O3.2ClH/c1-26-16-4-3-5-17(27-2)18(16)19(25-12-10-24-11-13-25)14-6-8-15(9-7-14)28-20(21,22)23;;/h3-9,19,24H,10-13H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyQDFHWFAHOORPHG-JQDLGSOUSA-N
MW469.33 g/mol
LogP4.44
Rot. Bonds6

About 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171287468) has the molecular formula C20H25Cl2F3N2O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171287468
Molecular FormulaC20H25Cl2F3N2O3
Molecular Weight469.33 g/mol
Exact Mass468.12
IUPAC Name1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1cccc(OC)c1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H23F3N2O3.2ClH/c1-26-16-4-3-5-17(27-2)18(16)19(25-12-10-24-11-13-25)14-6-8-15(9-7-14)28-20(21,22)23;;/h3-9,19,24H,10-13H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyQDFHWFAHOORPHG-JQDLGSOUSA-N
XLogP4.44
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363
3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171278883
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171298662
6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171287468) is 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is COc1cccc(OC)c1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is QDFHWFAHOORPHG-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H23F3N2O3.2ClH/c1-26-16-4-3-5-17(27-2)18(16)19(25-12-10-24-11-13-25)14-6-8-15(9-7-14)28-20(21,22)23;;/h3-9,19,24H,10-13H2,1-2H3;2*1H/t19-;;/m1../s1.
What are the key properties of 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 469.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171287468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).