ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate

C19H20F3N3O5 — CID 66576461

IUPACethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3OC(F)(F)F)noc2N)CC1
InChIInChI=1S/C19H20F3N3O5/c1-2-28-18(27)11-7-9-25(10-8-11)17(26)14-15(24-30-16(14)23)12-5-3-4-6-13(12)29-19(20,21)22/h3-6,11H,2,7-10,23H2,1H3
InChIKeyLTQLJEQWQCHXLL-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.24
Rot. Bonds5

About ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 66576461) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID66576461
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Nameethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3OC(F)(F)F)noc2N)CC1
InChIInChI=1S/C19H20F3N3O5/c1-2-28-18(27)11-7-9-25(10-8-11)17(26)14-15(24-30-16(14)23)12-5-3-4-6-13(12)29-19(20,21)22/h3-6,11H,2,7-10,23H2,1H3
InChIKeyLTQLJEQWQCHXLL-UHFFFAOYSA-N
XLogP3.24
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 66576461) is ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3OC(F)(F)F)noc2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is LTQLJEQWQCHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-2-28-18(27)11-7-9-25(10-8-11)17(26)14-15(24-30-16(14)23)12-5-3-4-6-13(12)29-19(20,21)22/h3-6,11H,2,7-10,23H2,1H3.
What are the key properties of ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 66576461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).