[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C21H19ClFN3O3 — CID 24817690

IUPAC[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCC1c1cccnc1
InChIInChI=1S/C21H19ClFN3O3/c22-17-10-15(23)6-7-20(17)28-13-16-11-18(25-29-16)21(27)26-9-2-1-5-19(26)14-4-3-8-24-12-14/h3-4,6-8,10-12,19H,1-2,5,9,13H2
InChIKeyUDMAVDNGAMFVFU-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.81
Rot. Bonds5

About [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 24817690) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID24817690
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCC1c1cccnc1
InChIInChI=1S/C21H19ClFN3O3/c22-17-10-15(23)6-7-20(17)28-13-16-11-18(25-29-16)21(27)26-9-2-1-5-19(26)14-4-3-8-24-12-14/h3-4,6-8,10-12,19H,1-2,5,9,13H2
InChIKeyUDMAVDNGAMFVFU-UHFFFAOYSA-N
XLogP4.81
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 24817690) is [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCC1c1cccnc1.
What is the InChIKey of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is UDMAVDNGAMFVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c22-17-10-15(23)6-7-20(17)28-13-16-11-18(25-29-16)21(27)26-9-2-1-5-19(26)14-4-3-8-24-12-14/h3-4,6-8,10-12,19H,1-2,5,9,13H2.
What are the key properties of [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 415.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 24817690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).