1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride

C18H27Cl2F3N2O3 — CID 171284354

IUPAC1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H25F3N2O3.2ClH/c1-24-16-12-14(26-18(19,20)21)2-3-15(16)17(13-4-10-25-11-5-13)23-8-6-22-7-9-23;;/h2-3,12-13,17,22H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyWQRVRUDCPNEDEA-RMRYJAPISA-N
MW447.33 g/mol
LogP3.81
Rot. Bonds5

About 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171284354) has the molecular formula C18H27Cl2F3N2O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171284354
Molecular FormulaC18H27Cl2F3N2O3
Molecular Weight447.33 g/mol
Exact Mass446.14
IUPAC Name1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H25F3N2O3.2ClH/c1-24-16-12-14(26-18(19,20)21)2-3-15(16)17(13-4-10-25-11-5-13)23-8-6-22-7-9-23;;/h2-3,12-13,17,22H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyWQRVRUDCPNEDEA-RMRYJAPISA-N
XLogP3.81
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
1-[(R)-cyclohexyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171171221
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171284340
1-[(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine
CID 171168030
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171284354) is 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1cc(OC(F)(F)F)ccc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is WQRVRUDCPNEDEA-RMRYJAPISA-N. The full InChI is InChI=1S/C18H25F3N2O3.2ClH/c1-24-16-12-14(26-18(19,20)21)2-3-15(16)17(13-4-10-25-11-5-13)23-8-6-22-7-9-23;;/h2-3,12-13,17,22H,4-11H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 447.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).