5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H14F3N3O4 — CID 107427149

IUPAC5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-16-1-3-17(4-2-16)9(18)8-5-7(10(19)20)15-21-8/h8H,1-6H2,(H,19,20)
InChIKeyOJAYEHIHKJWBPE-UHFFFAOYSA-N
MW309.24 g/mol
LogP-0.08
Rot. Bonds3

About 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427149) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427149
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)6-16-1-3-17(4-2-16)9(18)8-5-7(10(19)20)15-21-8/h8H,1-6H2,(H,19,20)
InChIKeyOJAYEHIHKJWBPE-UHFFFAOYSA-N
XLogP-0.08
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427149) is 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)N2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is OJAYEHIHKJWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c12-11(13,14)6-16-1-3-17(4-2-16)9(18)8-5-7(10(19)20)15-21-8/h8H,1-6H2,(H,19,20).
What are the key properties of 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.24 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).