N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

C15H12F3N5O3 — CID 168909376

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C15H12F3N5O3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19/h1-3,6,10H,4-5,7H2,(H,20,24)
InChIKeyWODMLHINSXWULW-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.92
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909376) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909376
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C15H12F3N5O3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19/h1-3,6,10H,4-5,7H2,(H,20,24)
InChIKeyWODMLHINSXWULW-UHFFFAOYSA-N
XLogP1.92
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909376) is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is N#CN1CCC(NC(=O)c2nnc(-c3cccc(OC(F)(F)F)c3)o2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is WODMLHINSXWULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c16-15(17,18)26-11-3-1-2-9(6-11)13-21-22-14(25-13)12(24)20-10-4-5-23(7-10)8-19/h1-3,6,10H,4-5,7H2,(H,20,24).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 367.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).