1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide

C17H14FN5O2 — CID 134418901

IUPAC1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide
SMILESN#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)on2)c1
InChIInChI=1S/C17H14FN5O2/c18-17(5-2-6-23(10-17)11-20)16(24)21-15-8-14(22-25-15)13-4-1-3-12(7-13)9-19/h1,3-4,7-8H,2,5-6,10H2,(H,21,24)
InChIKeyAXIFCCZGQFOIJY-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.44
Rot. Bonds3

About 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide

1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide (PubChem CID 134418901) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide
PubChem CID134418901
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide
SMILESN#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)on2)c1
InChIInChI=1S/C17H14FN5O2/c18-17(5-2-6-23(10-17)11-20)16(24)21-15-8-14(22-25-15)13-4-1-3-12(7-13)9-19/h1,3-4,7-8H,2,5-6,10H2,(H,21,24)
InChIKeyAXIFCCZGQFOIJY-UHFFFAOYSA-N
XLogP2.44
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide (CID 134418901) is 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide is N#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)on2)c1.
What is the InChIKey of 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide?
The InChIKey is AXIFCCZGQFOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c18-17(5-2-6-23(10-17)11-20)16(24)21-15-8-14(22-25-15)13-4-1-3-12(7-13)9-19/h1,3-4,7-8H,2,5-6,10H2,(H,21,24).
What are the key properties of 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide?
1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-(3-cyanophenyl)-1,2-oxazol-5-yl]-3-fluoropiperidine-3-carboxamide is sourced from PubChem (CID 134418901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).