[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

C20H15F5N4O2 — CID 126602285

IUPAC[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1nnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2C(F)(F)F)o1
InChIInChI=1S/C20H15F5N4O2/c21-19(22)9-29(10-19)18(30)12-3-1-11(2-4-12)13-5-6-14(15(7-13)20(23,24)25)17-28-27-16(8-26)31-17/h1-7H,8-10,26H2
InChIKeyBTKKFFCJEFPQLD-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.97
Rot. Bonds4

About [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 126602285) has the molecular formula C20H15F5N4O2 and a molecular weight of 438.36 g/mol. Its IUPAC name is [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID126602285
Molecular FormulaC20H15F5N4O2
Molecular Weight438.36 g/mol
Exact Mass438.11
IUPAC Name[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1nnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2C(F)(F)F)o1
InChIInChI=1S/C20H15F5N4O2/c21-19(22)9-29(10-19)18(30)12-3-1-11(2-4-12)13-5-6-14(15(7-13)20(23,24)25)17-28-27-16(8-26)31-17/h1-7H,8-10,26H2
InChIKeyBTKKFFCJEFPQLD-UHFFFAOYSA-N
XLogP3.97
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone 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 [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 126602285) is [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is NCc1nnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2C(F)(F)F)o1.
What is the InChIKey of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is BTKKFFCJEFPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2/c21-19(22)9-29(10-19)18(30)12-3-1-11(2-4-12)13-5-6-14(15(7-13)20(23,24)25)17-28-27-16(8-26)31-17/h1-7H,8-10,26H2.
What are the key properties of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 438.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 126602285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).