1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

C18H19ClF6N2OS — CID 171177852

IUPAC1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1cccs1)N1CCNCC1.Cl
InChIInChI=1S/C18H18F6N2OS.ClH/c1-27-13-10-11(17(19,20)21)9-12(18(22,23)24)15(13)16(14-3-2-8-28-14)26-6-4-25-5-7-26;/h2-3,8-10,16,25H,4-7H2,1H3;1H/t16-;/m1./s1
InChIKeySTNUSKPOSMLPIG-PKLMIRHRSA-N
MW460.87 g/mol
LogP5.21
Rot. Bonds4

About 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride

1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 171177852) has the molecular formula C18H19ClF6N2OS and a molecular weight of 460.87 g/mol. Its IUPAC name is 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID171177852
Molecular FormulaC18H19ClF6N2OS
Molecular Weight460.87 g/mol
Exact Mass460.08
IUPAC Name1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1cccs1)N1CCNCC1.Cl
InChIInChI=1S/C18H18F6N2OS.ClH/c1-27-13-10-11(17(19,20)21)9-12(18(22,23)24)15(13)16(14-3-2-8-28-14)26-6-4-25-5-7-26;/h2-3,8-10,16,25H,4-7H2,1H3;1H/t16-;/m1./s1
InChIKeySTNUSKPOSMLPIG-PKLMIRHRSA-N
XLogP5.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284051
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327
1-[(S)-(2,6-dimethoxy-4-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171296575
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279231
1-[(R)-(2,6-difluoro-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171181458
3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174782

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 171177852) is 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](c1cccs1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is STNUSKPOSMLPIG-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H18F6N2OS.ClH/c1-27-13-10-11(17(19,20)21)9-12(18(22,23)24)15(13)16(14-3-2-8-28-14)26-6-4-25-5-7-26;/h2-3,8-10,16,25H,4-7H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 460.87 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171177852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).