1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C42H46F6N4O6 — CID 157170262

IUPAC1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F4N2O3.C21H24F2N2O3/c22-17-3-7-18(8-4-17)29-14-13-26-9-11-27(12-10-26)20(28)15-16-1-5-19(6-2-16)30-21(23,24)25;22-18-5-6-20(19(23)14-18)28-12-11-24-7-9-25(10-8-24)21(27)13-16-1-3-17(15-26)4-2-16/h1-8H,9-15H2;1-6,14,26H,7-13,15H2
InChIKeyANJNOLTWDQCVCN-UHFFFAOYSA-N
MW816.84 g/mol
LogP5.71
Rot. Bonds14

About 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 157170262) has the molecular formula C42H46F6N4O6 and a molecular weight of 816.84 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID157170262
Molecular FormulaC42H46F6N4O6
Molecular Weight816.84 g/mol
Exact Mass816.33
IUPAC Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F4N2O3.C21H24F2N2O3/c22-17-3-7-18(8-4-17)29-14-13-26-9-11-27(12-10-26)20(28)15-16-1-5-19(6-2-16)30-21(23,24)25;22-18-5-6-20(19(23)14-18)28-12-11-24-7-9-25(10-8-24)21(27)13-16-1-3-17(15-26)4-2-16/h1-8H,9-15H2;1-6,14,26H,7-13,15H2
InChIKeyANJNOLTWDQCVCN-UHFFFAOYSA-N
XLogP5.71
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 157170262) is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(CO)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ANJNOLTWDQCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O3.C21H24F2N2O3/c22-17-3-7-18(8-4-17)29-14-13-26-9-11-27(12-10-26)20(28)15-16-1-5-19(6-2-16)30-21(23,24)25;22-18-5-6-20(19(23)14-18)28-12-11-24-7-9-25(10-8-24)21(27)13-16-1-3-17(15-26)4-2-16/h1-8H,9-15H2;1-6,14,26H,7-13,15H2.
What are the key properties of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 816.84 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone;1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 157170262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).