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

C21H22F4N4O3 — CID 138598035

IUPACN-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide
SMILESO=C(CCC(F)F)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C21H22F4N4O3/c22-16(23)7-8-17(30)26-14-3-1-2-4-15(14)29-10-12-6-5-11(9-13(12)21(29)31)19-27-28-20(32-19)18(24)25/h5-6,9,14-16,18H,1-4,7-8,10H2,(H,26,30)/t14-,15-/m1/s1
InChIKeyRJWQBEPLKLBXKO-HUUCEWRRSA-N
MW454.42 g/mol
LogP4.10
Rot. Bonds7

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

N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide (PubChem CID 138598035) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide
PubChem CID138598035
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC NameN-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide
SMILESO=C(CCC(F)F)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C21H22F4N4O3/c22-16(23)7-8-17(30)26-14-3-1-2-4-15(14)29-10-12-6-5-11(9-13(12)21(29)31)19-27-28-20(32-19)18(24)25/h5-6,9,14-16,18H,1-4,7-8,10H2,(H,26,30)/t14-,15-/m1/s1
InChIKeyRJWQBEPLKLBXKO-HUUCEWRRSA-N
XLogP4.10
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide?
The IUPAC name of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide (CID 138598035) is N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide.
What is the SMILES notation for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide?
The canonical SMILES for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide is O=C(CCC(F)F)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide?
The InChIKey is RJWQBEPLKLBXKO-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c22-16(23)7-8-17(30)26-14-3-1-2-4-15(14)29-10-12-6-5-11(9-13(12)21(29)31)19-27-28-20(32-19)18(24)25/h5-6,9,14-16,18H,1-4,7-8,10H2,(H,26,30)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide?
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide has a molecular weight of 454.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide is sourced from PubChem (CID 138598035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).