1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H22Cl2F3N3O — CID 171280805

IUPAC1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)n1.Cl.Cl
InChIInChI=1S/C18H20F3N3O.2ClH/c1-13-3-2-4-16(23-13)17(24-11-9-22-10-12-24)14-5-7-15(8-6-14)25-18(19,20)21;;/h2-8,17,22H,9-12H2,1H3;2*1H/t17-;;/m0../s1
InChIKeySCYMNIPTJUCXID-RMRYJAPISA-N
MW424.29 g/mol
LogP4.13
Rot. Bonds4

About 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171280805) has the molecular formula C18H22Cl2F3N3O and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171280805
Molecular FormulaC18H22Cl2F3N3O
Molecular Weight424.29 g/mol
Exact Mass423.11
IUPAC Name1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)n1.Cl.Cl
InChIInChI=1S/C18H20F3N3O.2ClH/c1-13-3-2-4-16(23-13)17(24-11-9-22-10-12-24)14-5-7-15(8-6-14)25-18(19,20)21;;/h2-8,17,22H,9-12H2,1H3;2*1H/t17-;;/m0../s1
InChIKeySCYMNIPTJUCXID-RMRYJAPISA-N
XLogP4.13
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171276424
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
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-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171280805) is 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cc1cccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)n1.Cl.Cl.
What is the InChIKey of 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is SCYMNIPTJUCXID-RMRYJAPISA-N. The full InChI is InChI=1S/C18H20F3N3O.2ClH/c1-13-3-2-4-16(23-13)17(24-11-9-22-10-12-24)14-5-7-15(8-6-14)25-18(19,20)21;;/h2-8,17,22H,9-12H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 424.29 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).