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

C17H17ClF3N5O3 — CID 162363616

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane
SMILESCOC.N#CN1CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1
InChIInChI=1S/C15H11ClF3N5O2.C2H6O/c16-11-2-1-8(15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-9-3-4-24(6-9)7-20;1-3-2/h1-2,5,9H,3-4,6H2,(H,21,25);1-2H3
InChIKeyMTOGQKQYSSUGEB-UHFFFAOYSA-N
MW431.80 g/mol
LogP2.96
Rot. Bonds3

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

5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane (PubChem CID 162363616) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane
PubChem CID162363616
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane
SMILESCOC.N#CN1CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1
InChIInChI=1S/C15H11ClF3N5O2.C2H6O/c16-11-2-1-8(15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-9-3-4-24(6-9)7-20;1-3-2/h1-2,5,9H,3-4,6H2,(H,21,25);1-2H3
InChIKeyMTOGQKQYSSUGEB-UHFFFAOYSA-N
XLogP2.96
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane (CID 162363616) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane is COC.N#CN1CCC(NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane?
The InChIKey is MTOGQKQYSSUGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O2.C2H6O/c16-11-2-1-8(15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-9-3-4-24(6-9)7-20;1-3-2/h1-2,5,9H,3-4,6H2,(H,21,25);1-2H3.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane?
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane has a molecular weight of 431.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane is sourced from PubChem (CID 162363616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).