4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride

C18H21Cl2F3N2O3 — CID 171274039

IUPAC4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(O)c1
InChIInChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-6-3-13(24)11-16(15)25;;/h1-6,11,17,22,24-25H,7-10H2;2*1H/t17-;;/m0../s1
InChIKeyHYASFNYUUGDYDK-RMRYJAPISA-N
MW441.28 g/mol
LogP3.83
Rot. Bonds4

About 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride

4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride (PubChem CID 171274039) has the molecular formula C18H21Cl2F3N2O3 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
PubChem CID171274039
Molecular FormulaC18H21Cl2F3N2O3
Molecular Weight441.28 g/mol
Exact Mass440.09
IUPAC Name4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(O)c1
InChIInChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-6-3-13(24)11-16(15)25;;/h1-6,11,17,22,24-25H,7-10H2;2*1H/t17-;;/m0../s1
InChIKeyHYASFNYUUGDYDK-RMRYJAPISA-N
XLogP3.83
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
CID 171287430
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956
1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294878
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
CID 171301860

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride?
The IUPAC name of 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride (CID 171274039) is 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride is Cl.Cl.Oc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(O)c1.
What is the InChIKey of 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride?
The InChIKey is HYASFNYUUGDYDK-RMRYJAPISA-N. The full InChI is InChI=1S/C18H19F3N2O3.2ClH/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-6-3-13(24)11-16(15)25;;/h1-6,11,17,22,24-25H,7-10H2;2*1H/t17-;;/m0../s1.
What are the key properties of 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride?
4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride has a molecular weight of 441.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 171274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).