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

C15H11ClF3N5O3 — CID 168909081

IUPAC5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C1
InChIInChI=1S/C15H11ClF3N5O3/c16-11-2-1-9(27-15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-8-3-4-24(6-8)7-20/h1-2,5,8H,3-4,6H2,(H,21,25)
InChIKeyPXSXVSLNQUOVEB-UHFFFAOYSA-N
MW401.73 g/mol
LogP2.57
Rot. Bonds4

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

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909081) has the molecular formula C15H11ClF3N5O3 and a molecular weight of 401.73 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909081
Molecular FormulaC15H11ClF3N5O3
Molecular Weight401.73 g/mol
Exact Mass401.05
IUPAC Name5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C1
InChIInChI=1S/C15H11ClF3N5O3/c16-11-2-1-9(27-15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-8-3-4-24(6-8)7-20/h1-2,5,8H,3-4,6H2,(H,21,25)
InChIKeyPXSXVSLNQUOVEB-UHFFFAOYSA-N
XLogP2.57
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 52.57
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 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide (CID 168909081) is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide is N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PXSXVSLNQUOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O3/c16-11-2-1-9(27-15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-8-3-4-24(6-8)7-20/h1-2,5,8H,3-4,6H2,(H,21,25).
What are the key properties of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide?
5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 401.73 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).