[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone

C22H24FN3O4 — CID 46971532

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESCc1noc(C)c1Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)noc1C
InChIInChI=1S/C22H24FN3O4/c1-13-19(14(2)29-24-13)12-20-15(3)30-25-21(20)22(27)26-9-7-17(8-10-26)28-18-6-4-5-16(23)11-18/h4-6,11,17H,7-10,12H2,1-3H3
InChIKeyPBTWUWKLDGVCEW-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.00
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 46971532) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID46971532
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESCc1noc(C)c1Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)noc1C
InChIInChI=1S/C22H24FN3O4/c1-13-19(14(2)29-24-13)12-20-15(3)30-25-21(20)22(27)26-9-7-17(8-10-26)28-18-6-4-5-16(23)11-18/h4-6,11,17H,7-10,12H2,1-3H3
InChIKeyPBTWUWKLDGVCEW-UHFFFAOYSA-N
XLogP4.00
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (CID 46971532) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is Cc1noc(C)c1Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)noc1C.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is PBTWUWKLDGVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13-19(14(2)29-24-13)12-20-15(3)30-25-21(20)22(27)26-9-7-17(8-10-26)28-18-6-4-5-16(23)11-18/h4-6,11,17H,7-10,12H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 413.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 46971532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).