[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone

C17H18ClFN2O4 — CID 25382747

IUPAC[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2coc(COc3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C17H18ClFN2O4/c1-23-12-4-6-21(7-5-12)17(22)14-9-25-16(20-14)10-24-15-3-2-11(19)8-13(15)18/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyKRGLBDUXPMWRHM-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.30
Rot. Bonds5

About [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone

[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 25382747) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID25382747
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2coc(COc3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C17H18ClFN2O4/c1-23-12-4-6-21(7-5-12)17(22)14-9-25-16(20-14)10-24-15-3-2-11(19)8-13(15)18/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyKRGLBDUXPMWRHM-UHFFFAOYSA-N
XLogP3.30
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone (CID 25382747) is [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2coc(COc3ccc(F)cc3Cl)n2)CC1.
What is the InChIKey of [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is KRGLBDUXPMWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-23-12-4-6-21(7-5-12)17(22)14-9-25-16(20-14)10-24-15-3-2-11(19)8-13(15)18/h2-3,8-9,12H,4-7,10H2,1H3.
What are the key properties of [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone?
[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 368.79 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 25382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).