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

C24H27Cl2F3N2O2 — CID 171282409

IUPAC1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCOc1ccc2ccccc2c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H25F3N2O2.2ClH/c1-2-30-21-12-9-17-5-3-4-6-20(17)22(21)23(29-15-13-28-14-16-29)18-7-10-19(11-8-18)31-24(25,26)27;;/h3-12,23,28H,2,13-16H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyFCWXHJXMHYJDFF-IFUPQEAVSA-N
MW503.39 g/mol
LogP5.98
Rot. Bonds6

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

1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171282409) has the molecular formula C24H27Cl2F3N2O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171282409
Molecular FormulaC24H27Cl2F3N2O2
Molecular Weight503.39 g/mol
Exact Mass502.14
IUPAC Name1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCCOc1ccc2ccccc2c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C24H25F3N2O2.2ClH/c1-2-30-21-12-9-17-5-3-4-6-20(17)22(21)23(29-15-13-28-14-16-29)18-7-10-19(11-8-18)31-24(25,26)27;;/h3-12,23,28H,2,13-16H2,1H3;2*1H/t23-;;/m0../s1
InChIKeyFCWXHJXMHYJDFF-IFUPQEAVSA-N
XLogP5.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
(3R)-3-(2-ethoxynaphthalen-1-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190278
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171282409) is 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is CCOc1ccc2ccccc2c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is FCWXHJXMHYJDFF-IFUPQEAVSA-N. The full InChI is InChI=1S/C24H25F3N2O2.2ClH/c1-2-30-21-12-9-17-5-3-4-6-20(17)22(21)23(29-15-13-28-14-16-29)18-7-10-19(11-8-18)31-24(25,26)27;;/h3-12,23,28H,2,13-16H2,1H3;2*1H/t23-;;/m0../s1.
What are the key properties of 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 503.39 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-ethoxynaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).