methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate

C23H23FN2O3 — CID 142703523

IUPACmethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(N4CCCCC4)c(C)c3)on2)cc1F
InChIInChI=1S/C23H23FN2O3/c1-15-12-17(7-9-21(15)26-10-4-3-5-11-26)22-14-20(25-29-22)16-6-8-18(19(24)13-16)23(27)28-2/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyUVKGPODZVROZFQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.23
Rot. Bonds4

About methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate

methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate (PubChem CID 142703523) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate
PubChem CID142703523
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Namemethyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(N4CCCCC4)c(C)c3)on2)cc1F
InChIInChI=1S/C23H23FN2O3/c1-15-12-17(7-9-21(15)26-10-4-3-5-11-26)22-14-20(25-29-22)16-6-8-18(19(24)13-16)23(27)28-2/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyUVKGPODZVROZFQ-UHFFFAOYSA-N
XLogP5.23
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate (CID 142703523) is methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(N4CCCCC4)c(C)c3)on2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate?
The InChIKey is UVKGPODZVROZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-12-17(7-9-21(15)26-10-4-3-5-11-26)22-14-20(25-29-22)16-6-8-18(19(24)13-16)23(27)28-2/h6-9,12-14H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate?
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate has a molecular weight of 394.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 142703523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).