(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone

C21H25F2N3O3 — CID 24790834

IUPAC(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H25F2N3O3/c22-17-7-4-8-18(23)20(17)28-14-16-13-19(24-29-16)21(27)26-11-9-25(10-12-26)15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2
InChIKeyFMDDAEIWZPFYOP-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.62
Rot. Bonds5

About (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone

(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24790834) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24790834
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H25F2N3O3/c22-17-7-4-8-18(23)20(17)28-14-16-13-19(24-29-16)21(27)26-11-9-25(10-12-26)15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2
InChIKeyFMDDAEIWZPFYOP-UHFFFAOYSA-N
XLogP3.62
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone (CID 24790834) is (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone is O=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is FMDDAEIWZPFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c22-17-7-4-8-18(23)20(17)28-14-16-13-19(24-29-16)21(27)26-11-9-25(10-12-26)15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone?
(4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 405.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24790834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).