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

C20H18F2N4O2 — CID 161216239

IUPAC[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)ccc1-c1nnc(CN)o1
InChIInChI=1S/C20H18F2N4O2/c1-12-8-15(6-7-16(12)18-25-24-17(9-23)28-18)13-2-4-14(5-3-13)19(27)26-10-20(21,22)11-26/h2-8H,9-11,23H2,1H3
InChIKeyYCKMSYZFMYFSNX-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.26
Rot. Bonds4

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

[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 161216239) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID161216239
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)ccc1-c1nnc(CN)o1
InChIInChI=1S/C20H18F2N4O2/c1-12-8-15(6-7-16(12)18-25-24-17(9-23)28-18)13-2-4-14(5-3-13)19(27)26-10-20(21,22)11-26/h2-8H,9-11,23H2,1H3
InChIKeyYCKMSYZFMYFSNX-UHFFFAOYSA-N
XLogP3.26
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 161216239) is [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is Cc1cc(-c2ccc(C(=O)N3CC(F)(F)C3)cc2)ccc1-c1nnc(CN)o1.
What is the InChIKey of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is YCKMSYZFMYFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-12-8-15(6-7-16(12)18-25-24-17(9-23)28-18)13-2-4-14(5-3-13)19(27)26-10-20(21,22)11-26/h2-8H,9-11,23H2,1H3.
What are the key properties of [4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 384.39 g/mol, XLogP of 3.26, 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-methylphenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 161216239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).