[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C21H22F2N4O4 — CID 78898971

IUPAC[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c(C)o1
InChIInChI=1S/C21H22F2N4O4/c1-13-11-16(14(2)29-13)20(28)27-9-7-26(8-10-27)12-18-24-19(25-31-18)15-5-3-4-6-17(15)30-21(22)23/h3-6,11,21H,7-10,12H2,1-2H3
InChIKeyQWMPEQAVOKBYAY-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.51
Rot. Bonds6

About [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 78898971) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID78898971
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c(C)o1
InChIInChI=1S/C21H22F2N4O4/c1-13-11-16(14(2)29-13)20(28)27-9-7-26(8-10-27)12-18-24-19(25-31-18)15-5-3-4-6-17(15)30-21(22)23/h3-6,11,21H,7-10,12H2,1-2H3
InChIKeyQWMPEQAVOKBYAY-UHFFFAOYSA-N
XLogP3.51
TPSA84.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 78857530
1-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 78879613
1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 78815383
2-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 78807327
[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55627344
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807787
3-[2-(difluoromethoxy)phenyl]-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807785
[2-(difluoromethoxy)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55544136
3-[2-(difluoromethoxy)phenyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 78845832
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807404

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 78898971) is [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c(C)o1.
What is the InChIKey of [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is QWMPEQAVOKBYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-13-11-16(14(2)29-13)20(28)27-9-7-26(8-10-27)12-18-24-19(25-31-18)15-5-3-4-6-17(15)30-21(22)23/h3-6,11,21H,7-10,12H2,1-2H3.
What are the key properties of [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 432.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 78898971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).