[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H22FN3O4 — CID 15988768

IUPAC[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC
InChIInChI=1S/C22H22FN3O4/c1-28-19-8-3-15(13-21(19)29-2)20-14-18(24-30-20)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXZVAJTBMSIXDFU-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.46
Rot. Bonds5

About [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 15988768) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID15988768
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC
InChIInChI=1S/C22H22FN3O4/c1-28-19-8-3-15(13-21(19)29-2)20-14-18(24-30-20)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXZVAJTBMSIXDFU-UHFFFAOYSA-N
XLogP3.46
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 15988768) is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XZVAJTBMSIXDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-28-19-8-3-15(13-21(19)29-2)20-14-18(24-30-20)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 411.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15988768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).