[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate

C21H22F2N4O4 — CID 137472531

IUPAC[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
SMILESO=C(O[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)N1CCC1
InChIInChI=1S/C21H22F2N4O4/c22-17(23)19-25-24-18(31-19)12-6-7-13-11-27(20(28)14(13)10-12)15-4-1-2-5-16(15)30-21(29)26-8-3-9-26/h6-7,10,15-17H,1-5,8-9,11H2/t15?,16-/m1/s1
InChIKeyYQUMGGWFCRFMOE-OEMAIJDKSA-N
MW432.43 g/mol
LogP3.78
Rot. Bonds4

About [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate

[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate (PubChem CID 137472531) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
PubChem CID137472531
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
SMILESO=C(O[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)N1CCC1
InChIInChI=1S/C21H22F2N4O4/c22-17(23)19-25-24-18(31-19)12-6-7-13-11-27(20(28)14(13)10-12)15-4-1-2-5-16(15)30-21(29)26-8-3-9-26/h6-7,10,15-17H,1-5,8-9,11H2/t15?,16-/m1/s1
InChIKeyYQUMGGWFCRFMOE-OEMAIJDKSA-N
XLogP3.78
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate?
The IUPAC name of [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate (CID 137472531) is [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate.
What is the SMILES notation for [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate?
The canonical SMILES for [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate is O=C(O[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)N1CCC1.
What is the InChIKey of [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate?
The InChIKey is YQUMGGWFCRFMOE-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c22-17(23)19-25-24-18(31-19)12-6-7-13-11-27(20(28)14(13)10-12)15-4-1-2-5-16(15)30-21(29)26-8-3-9-26/h6-7,10,15-17H,1-5,8-9,11H2/t15?,16-/m1/s1.
What are the key properties of [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate?
[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate is sourced from PubChem (CID 137472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).