1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one

C43H44F10N4O6 — CID 159736163

IUPAC1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F5N2O3.C21H21F5N2O3/c23-17-5-6-20(19(24)15-17)31-13-12-28-8-10-29(11-9-28)21(30)7-4-16-2-1-3-18(14-16)32-22(25,26)27;22-16-3-6-19(18(23)14-16)30-12-11-27-7-9-28(10-8-27)20(29)13-15-1-4-17(5-2-15)31-21(24,25)26/h1-3,5-6,14-15H,4,7-13H2;1-6,14H,7-13H2
InChIKeyNBWGQENXDFZIBF-UHFFFAOYSA-N
MW902.83 g/mol
LogP7.65
Rot. Bonds15

About 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one

1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 159736163) has the molecular formula C43H44F10N4O6 and a molecular weight of 902.83 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID159736163
Molecular FormulaC43H44F10N4O6
Molecular Weight902.83 g/mol
Exact Mass902.31
IUPAC Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F5N2O3.C21H21F5N2O3/c23-17-5-6-20(19(24)15-17)31-13-12-28-8-10-29(11-9-28)21(30)7-4-16-2-1-3-18(14-16)32-22(25,26)27;22-16-3-6-19(18(23)14-16)30-12-11-27-7-9-28(10-8-27)20(29)13-15-1-4-17(5-2-15)31-21(24,25)26/h1-3,5-6,14-15H,4,7-13H2;1-6,14H,7-13H2
InChIKeyNBWGQENXDFZIBF-UHFFFAOYSA-N
XLogP7.65
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.83
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one 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-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one (CID 159736163) is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1cccc(OC(F)(F)F)c1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is NBWGQENXDFZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O3.C21H21F5N2O3/c23-17-5-6-20(19(24)15-17)31-13-12-28-8-10-29(11-9-28)21(30)7-4-16-2-1-3-18(14-16)32-22(25,26)27;22-16-3-6-19(18(23)14-16)30-12-11-27-7-9-28(10-8-27)20(29)13-15-1-4-17(5-2-15)31-21(24,25)26/h1-3,5-6,14-15H,4,7-13H2;1-6,14H,7-13H2.
What are the key properties of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one?
1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 902.83 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 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-(trifluoromethoxy)phenyl]ethanone;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 159736163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).