1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C22H29Cl2F3N2O — CID 171275299

IUPAC1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCC(C)(C)c1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C22H27F3N2O.2ClH/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25;;/h4-11,20,26H,12-15H2,1-3H3;2*1H/t20-;;/m1../s1
InChIKeyDULZEKGRVVCZLV-FAVHNTAZSA-N
MW465.39 g/mol
LogP5.72
Rot. Bonds4

About 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171275299) has the molecular formula C22H29Cl2F3N2O and a molecular weight of 465.39 g/mol. Its IUPAC name is 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171275299
Molecular FormulaC22H29Cl2F3N2O
Molecular Weight465.39 g/mol
Exact Mass464.16
IUPAC Name1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCC(C)(C)c1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C22H27F3N2O.2ClH/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25;;/h4-11,20,26H,12-15H2,1-3H3;2*1H/t20-;;/m1../s1
InChIKeyDULZEKGRVVCZLV-FAVHNTAZSA-N
XLogP5.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171275299) is 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is CC(C)(C)c1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is DULZEKGRVVCZLV-FAVHNTAZSA-N. The full InChI is InChI=1S/C22H27F3N2O.2ClH/c1-21(2,3)18-8-4-16(5-9-18)20(27-14-12-26-13-15-27)17-6-10-19(11-7-17)28-22(23,24)25;;/h4-11,20,26H,12-15H2,1-3H3;2*1H/t20-;;/m1../s1.
What are the key properties of 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 465.39 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).