5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid

C11H17F3N2O3 — CID 43580112

IUPAC5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)8-15-4-6-16(7-5-15)9(17)2-1-3-10(18)19/h1-8H2,(H,18,19)
InChIKeySMWNEYJTXHWXGU-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.95
Rot. Bonds5

About 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid

5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid (PubChem CID 43580112) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
PubChem CID43580112
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)8-15-4-6-16(7-5-15)9(17)2-1-3-10(18)19/h1-8H2,(H,18,19)
InChIKeySMWNEYJTXHWXGU-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 71782652
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78879909
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
4-amino-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
CID 119887986
2-pyrrol-1-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 131926315
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 2760467
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
6-oxo-6-(4-sulfamoylpiperazin-1-yl)hexanoic acid
CID 54916393

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid (CID 43580112) is 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid is O=C(O)CCCC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
The InChIKey is SMWNEYJTXHWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)8-15-4-6-16(7-5-15)9(17)2-1-3-10(18)19/h1-8H2,(H,18,19).
What are the key properties of 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid?
5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 43580112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).