2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide

C21H16F5N5O2 — CID 178112239

IUPAC2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1F)C(=O)c1ccccc1N1CC(F)(F)C1
InChIInChI=1S/C21H16F5N5O2/c1-30(20(32)14-4-2-3-5-16(14)31-10-21(25,26)11-31)27-9-13-7-6-12(8-15(13)22)18-28-29-19(33-18)17(23)24/h2-9,17H,10-11H2,1H3/b27-9+
InChIKeyRGEDFNJXGSZOGP-OXUBWTJQSA-N
MW465.38 g/mol
LogP4.37
Rot. Bonds6

About 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide

2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide (PubChem CID 178112239) has the molecular formula C21H16F5N5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide
PubChem CID178112239
Molecular FormulaC21H16F5N5O2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide
SMILESCN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1F)C(=O)c1ccccc1N1CC(F)(F)C1
InChIInChI=1S/C21H16F5N5O2/c1-30(20(32)14-4-2-3-5-16(14)31-10-21(25,26)11-31)27-9-13-7-6-12(8-15(13)22)18-28-29-19(33-18)17(23)24/h2-9,17H,10-11H2,1H3/b27-9+
InChIKeyRGEDFNJXGSZOGP-OXUBWTJQSA-N
XLogP4.37
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide (CID 178112239) is 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide is CN(/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1F)C(=O)c1ccccc1N1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide?
The InChIKey is RGEDFNJXGSZOGP-OXUBWTJQSA-N. The full InChI is InChI=1S/C21H16F5N5O2/c1-30(20(32)14-4-2-3-5-16(14)31-10-21(25,26)11-31)27-9-13-7-6-12(8-15(13)22)18-28-29-19(33-18)17(23)24/h2-9,17H,10-11H2,1H3/b27-9+.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide?
2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide has a molecular weight of 465.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methylideneamino]-N-methylbenzamide is sourced from PubChem (CID 178112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).