methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C17H17F3N2O4 — CID 66731632

IUPACmethyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O4/c1-25-16(24)22-7-6-11(14-9-15(23)21-26-14)8-13(22)10-2-4-12(5-3-10)17(18,19)20/h2-5,9,11,13H,6-8H2,1H3,(H,21,23)
InChIKeyHKQITNRSLPAAPD-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.67
Rot. Bonds2

About methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 66731632) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID66731632
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O4/c1-25-16(24)22-7-6-11(14-9-15(23)21-26-14)8-13(22)10-2-4-12(5-3-10)17(18,19)20/h2-5,9,11,13H,6-8H2,1H3,(H,21,23)
InChIKeyHKQITNRSLPAAPD-UHFFFAOYSA-N
XLogP3.67
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 66731632) is methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is HKQITNRSLPAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-25-16(24)22-7-6-11(14-9-15(23)21-26-14)8-13(22)10-2-4-12(5-3-10)17(18,19)20/h2-5,9,11,13H,6-8H2,1H3,(H,21,23).
What are the key properties of methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66731632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).