4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone

C20H17ClFN3O2 — CID 17096093

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESC1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CC(=NO3)C4=CC=CC=C4F
InChIInChI=1S/C20H17ClFN3O2/c21-14-4-3-5-15(12-14)24-8-10-25(11-9-24)20(26)19-13-18(23-27-19)16-6-1-2-7-17(16)22/h1-7,12-13H,8-11H2
InChIKeyUXZVMTQUJPVNOU-UHFFFAOYSA-N
MW385.80 g/mol
LogP4.10
Rot. Bonds3

About 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone

4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone (PubChem CID 17096093) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.80 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone
PubChem CID17096093
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.80 g/mol
Exact Mass385.10
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESC1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CC(=NO3)C4=CC=CC=C4F
InChIInChI=1S/C20H17ClFN3O2/c21-14-4-3-5-15(12-14)24-8-10-25(11-9-24)20(26)19-13-18(23-27-19)16-6-1-2-7-17(16)22/h1-7,12-13H,8-11H2
InChIKeyUXZVMTQUJPVNOU-UHFFFAOYSA-N
XLogP4.10
TPSA49.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity517

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone?
The IUPAC name of 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone (CID 17096093) is [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone?
The canonical SMILES for 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone is C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CC(=NO3)C4=CC=CC=C4F.
What is the InChIKey of 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone?
The InChIKey is UXZVMTQUJPVNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-14-4-3-5-15(12-14)24-8-10-25(11-9-24)20(26)19-13-18(23-27-19)16-6-1-2-7-17(16)22/h1-7,12-13H,8-11H2.
What are the key properties of 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone?
4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone has a molecular weight of 385.80 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-Chlorophenyl)piperazinyl 3-(2-fluorophenyl)isoxazol-5-yl ketone is sourced from PubChem (CID 17096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).