3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H19F2N5O4 — CID 78807404

IUPAC3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1
InChIInChI=1S/C20H19F2N5O4/c21-20(22)30-17-8-4-1-5-14(17)19-23-18(31-24-19)13-25-9-11-26(12-10-25)15-6-2-3-7-16(15)27(28)29/h1-8,20H,9-13H2
InChIKeyRYKGVNAQQRJLNV-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.57
Rot. Bonds7

About 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 78807404) has the molecular formula C20H19F2N5O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID78807404
Molecular FormulaC20H19F2N5O4
Molecular Weight431.40 g/mol
Exact Mass431.14
IUPAC Name3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1
InChIInChI=1S/C20H19F2N5O4/c21-20(22)30-17-8-4-1-5-14(17)19-23-18(31-24-19)13-25-9-11-26(12-10-25)15-6-2-3-7-16(15)27(28)29/h1-8,20H,9-13H2
InChIKeyRYKGVNAQQRJLNV-UHFFFAOYSA-N
XLogP3.57
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 78807327
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807787
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 78815383
1-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 78879613
3-[2-(difluoromethoxy)phenyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 78845832
3-[2-(difluoromethoxy)phenyl]-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807785
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 78857530
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 60538847
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 78898971
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 78807404) is 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccccc1N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RYKGVNAQQRJLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4/c21-20(22)30-17-8-4-1-5-14(17)19-23-18(31-24-19)13-25-9-11-26(12-10-25)15-6-2-3-7-16(15)27(28)29/h1-8,20H,9-13H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 431.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78807404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).