1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride

C18H23ClF6N2 — CID 171162869

IUPAC1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2.ClH/c19-17(20,21)14-9-13(10-15(11-14)18(22,23)24)16(12-3-1-2-4-12)26-7-5-25-6-8-26;/h9-12,16,25H,1-8H2;1H/t16-;/m0./s1
InChIKeySOGUWMJYZNELSA-NTISSMGPSA-N
MW416.84 g/mol
LogP5.28
Rot. Bonds3

About 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride

1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride (PubChem CID 171162869) has the molecular formula C18H23ClF6N2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
PubChem CID171162869
Molecular FormulaC18H23ClF6N2
Molecular Weight416.84 g/mol
Exact Mass416.15
IUPAC Name1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2.ClH/c19-17(20,21)14-9-13(10-15(11-14)18(22,23)24)16(12-3-1-2-4-12)26-7-5-25-6-8-26;/h9-12,16,25H,1-8H2;1H/t16-;/m0./s1
InChIKeySOGUWMJYZNELSA-NTISSMGPSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171283543
1-[(S)-cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179871
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(S)-cyclopentyl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 171166981
1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171296165
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166217
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171280105
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171171472
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride (CID 171162869) is 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride is Cl.FC(F)(F)c1cc([C@H](C2CCCC2)N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride?
The InChIKey is SOGUWMJYZNELSA-NTISSMGPSA-N. The full InChI is InChI=1S/C18H22F6N2.ClH/c19-17(20,21)14-9-13(10-15(11-14)18(22,23)24)16(12-3-1-2-4-12)26-7-5-25-6-8-26;/h9-12,16,25H,1-8H2;1H/t16-;/m0./s1.
What are the key properties of 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride?
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride has a molecular weight of 416.84 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171162869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).