1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C21H25F3N2O3 — CID 171280909

IUPAC1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCCOc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1OC
InChIInChI=1S/C21H25F3N2O3/c1-3-28-19-14-16(6-9-18(19)27-2)20(26-12-10-25-11-13-26)15-4-7-17(8-5-15)29-21(22,23)24/h4-9,14,20,25H,3,10-13H2,1-2H3/t20-/m0/s1
InChIKeyUFXTZEPIZHPEJH-FQEVSTJZSA-N
MW410.44 g/mol
LogP3.99
Rot. Bonds7

About 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171280909) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171280909
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESCCOc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1OC
InChIInChI=1S/C21H25F3N2O3/c1-3-28-19-14-16(6-9-18(19)27-2)20(26-12-10-25-11-13-26)15-4-7-17(8-5-15)29-21(22,23)24/h4-9,14,20,25H,3,10-13H2,1-2H3/t20-/m0/s1
InChIKeyUFXTZEPIZHPEJH-FQEVSTJZSA-N
XLogP3.99
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(3-ethoxy-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3478154
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171280909) is 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is CCOc1cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)ccc1OC.
What is the InChIKey of 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is UFXTZEPIZHPEJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-3-28-19-14-16(6-9-18(19)27-2)20(26-12-10-25-11-13-26)15-4-7-17(8-5-15)29-21(22,23)24/h4-9,14,20,25H,3,10-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 410.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171280909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).