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

C45H48F10N4O6 — CID 157217755

IUPAC1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H25F5N2O3.C22H23F5N2O3/c24-18-6-9-21(20(25)16-18)32-15-14-29-10-12-30(13-11-29)22(31)3-1-2-17-4-7-19(8-5-17)33-23(26,27)28;23-17-4-7-20(19(24)15-17)31-14-13-28-9-11-29(12-10-28)21(30)8-3-16-1-5-18(6-2-16)32-22(25,26)27/h4-9,16H,1-3,10-15H2;1-2,4-7,15H,3,8-14H2
InChIKeyASPRAEIPYBEUEV-UHFFFAOYSA-N
MW930.88 g/mol
LogP8.43
Rot. Bonds17

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

1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 157217755) has the molecular formula C45H48F10N4O6 and a molecular weight of 930.88 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID157217755
Molecular FormulaC45H48F10N4O6
Molecular Weight930.88 g/mol
Exact Mass930.34
IUPAC Name1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H25F5N2O3.C22H23F5N2O3/c24-18-6-9-21(20(25)16-18)32-15-14-29-10-12-30(13-11-29)22(31)3-1-2-17-4-7-19(8-5-17)33-23(26,27)28;23-17-4-7-20(19(24)15-17)31-14-13-28-9-11-29(12-10-28)21(30)8-3-16-1-5-18(6-2-16)32-22(25,26)27/h4-9,16H,1-3,10-15H2;1-2,4-7,15H,3,8-14H2
InChIKeyASPRAEIPYBEUEV-UHFFFAOYSA-N
XLogP8.43
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.88
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 59354971
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one
CID 67299076
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
1-[2-(4-fluorophenoxy)ethyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 67298811
5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467202
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 67298802
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-7-(trifluoromethoxy)octan-1-one;hydrochloride
CID 141189376
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
2-(4-ethoxyphenyl)-1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638301
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-one
CID 39357245
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 157217755) is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(CCc1ccc(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]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is ASPRAEIPYBEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O3.C22H23F5N2O3/c24-18-6-9-21(20(25)16-18)32-15-14-29-10-12-30(13-11-29)22(31)3-1-2-17-4-7-19(8-5-17)33-23(26,27)28;23-17-4-7-20(19(24)15-17)31-14-13-28-9-11-29(12-10-28)21(30)8-3-16-1-5-18(6-2-16)32-22(25,26)27/h4-9,16H,1-3,10-15H2;1-2,4-7,15H,3,8-14H2.
What are the key properties of 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 930.88 g/mol, XLogP of 8.43, 17 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]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 157217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).