N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine

About N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine

N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine (PubChem CID 168909083) has the molecular formula C24H36F3N7O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine.

Molecular Properties

Compound Name	N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine
PubChem CID	168909083
Molecular Formula	C24H36F3N7O3
Molecular Weight	527.59 g/mol
Exact Mass	527.28
IUPAC Name	N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine
SMILES	C=CN.CC.CCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)NC2CCN(C#N)C2)o1.CNC
InChI	InChI=1S/C18H18F3N5O3.C2H7N.C2H5N.C2H6/c1-2-3-11-4-5-13(29-18(19,20)21)8-14(11)16-24-25-17(28-16)15(27)23-12-6-7-26(9-12)10-22;1-3-2;1-2-3;1-2/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,23,27);3H,1-2H3;2H,1,3H2;1-2H3
InChIKey	KGXYDBGYGPYFOW-UHFFFAOYSA-N
XLogP	3.82
TPSA	142.33 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine?

The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine (CID 168909083) is N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine.

What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine?

The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine is C=CN.CC.CCCc1ccc(OC(F)(F)F)cc1-c1nnc(C(=O)NC2CCN(C#N)C2)o1.CNC.

What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine?

The InChIKey is KGXYDBGYGPYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3.C2H7N.C2H5N.C2H6/c1-2-3-11-4-5-13(29-18(19,20)21)8-14(11)16-24-25-17(28-16)15(27)23-12-6-7-26(9-12)10-22;1-3-2;1-2-3;1-2/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,23,27);3H,1-2H3;2H,1,3H2;1-2H3.

What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine?

N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine has a molecular weight of 527.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopyrrolidin-3-yl)-5-[2-propyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;ethane;ethenamine;N-methylmethanamine is sourced from PubChem (CID 168909083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).