1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine

C23H27FN6O3 — CID 74975100

IUPAC1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
SMILESCC(=NOc1ncnc(OC2CCN(c3nc(C(C)C)no3)CC2)c1C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O3/c1-14(2)20-27-23(33-29-20)30-11-9-19(10-12-30)31-21-15(3)22(26-13-25-21)32-28-16(4)17-5-7-18(24)8-6-17/h5-8,13-14,19H,9-12H2,1-4H3
InChIKeyWHEBNTLBBSRJAJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.28
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine

1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine (PubChem CID 74975100) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
PubChem CID74975100
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
SMILESCC(=NOc1ncnc(OC2CCN(c3nc(C(C)C)no3)CC2)c1C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN6O3/c1-14(2)20-27-23(33-29-20)30-11-9-19(10-12-30)31-21-15(3)22(26-13-25-21)32-28-16(4)17-5-7-18(24)8-6-17/h5-8,13-14,19H,9-12H2,1-4H3
InChIKeyWHEBNTLBBSRJAJ-UHFFFAOYSA-N
XLogP4.28
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine?
The IUPAC name of 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine (CID 74975100) is 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine is CC(=NOc1ncnc(OC2CCN(c3nc(C(C)C)no3)CC2)c1C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine?
The InChIKey is WHEBNTLBBSRJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-14(2)20-27-23(33-29-20)30-11-9-19(10-12-30)31-21-15(3)22(26-13-25-21)32-28-16(4)17-5-7-18(24)8-6-17/h5-8,13-14,19H,9-12H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine?
1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine has a molecular weight of 454.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine is sourced from PubChem (CID 74975100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).