3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one

C21H18F3N5O5 — CID 46665106

IUPAC3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18F3N5O5/c22-21(23,24)15-6-7-16(17(12-15)29(32)33)26-8-10-27(11-9-26)18(30)13-28-20(31)34-19(25-28)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYAWWYLGTCGNIIY-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.78
Rot. Bonds5

About 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 46665106) has the molecular formula C21H18F3N5O5 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID46665106
Molecular FormulaC21H18F3N5O5
Molecular Weight477.40 g/mol
Exact Mass477.13
IUPAC Name3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18F3N5O5/c22-21(23,24)15-6-7-16(17(12-15)29(32)33)26-8-10-27(11-9-26)18(30)13-28-20(31)34-19(25-28)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYAWWYLGTCGNIIY-UHFFFAOYSA-N
XLogP2.78
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.78
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

1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 39715456
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46448814
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 9303406

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 46665106) is 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is YAWWYLGTCGNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5/c22-21(23,24)15-6-7-16(17(12-15)29(32)33)26-8-10-27(11-9-26)18(30)13-28-20(31)34-19(25-28)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 477.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 46665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).