3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C24H25FN4O4 — CID 166355735

IUPAC3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)C(C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C24H25FN4O4/c1-15(2)20(16-3-5-17(6-4-16)21-26-24(32)33-27-21)23(31)29-13-11-28(12-14-29)22(30)18-7-9-19(25)10-8-18/h3-10,15,20H,11-14H2,1-2H3,(H,26,27,32)
InChIKeyXHPDDWXEIRKISN-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.89
Rot. Bonds5

About 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 166355735) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID166355735
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)C(C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C24H25FN4O4/c1-15(2)20(16-3-5-17(6-4-16)21-26-24(32)33-27-21)23(31)29-13-11-28(12-14-29)22(30)18-7-9-19(25)10-8-18/h3-10,15,20H,11-14H2,1-2H3,(H,26,27,32)
InChIKeyXHPDDWXEIRKISN-UHFFFAOYSA-N
XLogP2.89
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 166355735) is 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC(C)C(C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XHPDDWXEIRKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15(2)20(16-3-5-17(6-4-16)21-26-24(32)33-27-21)23(31)29-13-11-28(12-14-29)22(30)18-7-9-19(25)10-8-18/h3-10,15,20H,11-14H2,1-2H3,(H,26,27,32).
What are the key properties of 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 452.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).