methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate

C17H16F3N3O4 — CID 90539808

IUPACmethyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1
InChIInChI=1S/C17H16F3N3O4/c1-26-15(25)12-4-2-11(3-5-12)14(24)23-8-6-10(7-9-23)13-21-22-16(27-13)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeyIGJCBLBTFAXYOD-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.89
Rot. Bonds3

About methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate

methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate (PubChem CID 90539808) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
PubChem CID90539808
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1
InChIInChI=1S/C17H16F3N3O4/c1-26-15(25)12-4-2-11(3-5-12)14(24)23-8-6-10(7-9-23)13-21-22-16(27-13)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeyIGJCBLBTFAXYOD-UHFFFAOYSA-N
XLogP2.89
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate (CID 90539808) is methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is IGJCBLBTFAXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-26-15(25)12-4-2-11(3-5-12)14(24)23-8-6-10(7-9-23)13-21-22-16(27-13)17(18,19)20/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 383.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 90539808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).