1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C17H25Cl2F3N2O2 — CID 171296970

IUPAC1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23F3N2O2.2ClH/c1-23-15-11-13(24-17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyMGQRLGUMCGTTKQ-GGMCWBHBSA-N
MW417.30 g/mol
LogP4.18
Rot. Bonds5

About 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171296970) has the molecular formula C17H25Cl2F3N2O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171296970
Molecular FormulaC17H25Cl2F3N2O2
Molecular Weight417.30 g/mol
Exact Mass416.12
IUPAC Name1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23F3N2O2.2ClH/c1-23-15-11-13(24-17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyMGQRLGUMCGTTKQ-GGMCWBHBSA-N
XLogP4.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(R)-cyclohexyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171171221
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179588
1-[(R)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171176216
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171179587
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
1-[(R)-cyclobutyl-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292074
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171296970) is 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is COc1cc(OC(F)(F)F)ccc1[C@@H](C1CCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is MGQRLGUMCGTTKQ-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H23F3N2O2.2ClH/c1-23-15-11-13(24-17(18,19)20)5-6-14(15)16(12-3-2-4-12)22-9-7-21-8-10-22;;/h5-6,11-12,16,21H,2-4,7-10H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 417.30 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).