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

C16H13F3N4O2 — CID 71793060

IUPAC3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(c3nnc(C(F)(F)F)o3)C2)c1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)15-22-21-13(25-15)12-5-2-6-23(9-12)14(24)11-4-1-3-10(7-11)8-20/h1,3-4,7,12H,2,5-6,9H2
InChIKeyPDVUNPVEINEMMA-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.98
Rot. Bonds2

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

3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 71793060) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID71793060
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(c3nnc(C(F)(F)F)o3)C2)c1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)15-22-21-13(25-15)12-5-2-6-23(9-12)14(24)11-4-1-3-10(7-11)8-20/h1,3-4,7,12H,2,5-6,9H2
InChIKeyPDVUNPVEINEMMA-UHFFFAOYSA-N
XLogP2.98
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile (CID 71793060) is 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC(c3nnc(C(F)(F)F)o3)C2)c1.
What is the InChIKey of 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is PDVUNPVEINEMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c17-16(18,19)15-22-21-13(25-15)12-5-2-6-23(9-12)14(24)11-4-1-3-10(7-11)8-20/h1,3-4,7,12H,2,5-6,9H2.
What are the key properties of 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile?
3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 350.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 71793060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).