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

C23H22F3N5O4 — CID 39715456

IUPAC1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)17-9-10-18(19(15-17)31(33)34)29-11-13-30(14-12-29)21(32)8-4-7-20-27-28-22(35-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyQJFVGSYIIUSZIB-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.34
Rot. Bonds7

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

1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (PubChem CID 39715456) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
PubChem CID39715456
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)17-9-10-18(19(15-17)31(33)34)29-11-13-30(14-12-29)21(32)8-4-7-20-27-28-22(35-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyQJFVGSYIIUSZIB-UHFFFAOYSA-N
XLogP4.34
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46665106
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885511
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55876605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (CID 39715456) is 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is O=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The InChIKey is QJFVGSYIIUSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)17-9-10-18(19(15-17)31(33)34)29-11-13-30(14-12-29)21(32)8-4-7-20-27-28-22(35-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2.
What are the key properties of 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one has a molecular weight of 489.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is sourced from PubChem (CID 39715456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).