1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine

C22H26BrF2N5O — CID 86655029

IUPAC1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(Br)cc4F)CC3)CC2)nc1
InChIInChI=1S/C22H26BrF2N5O/c1-2-15-13-26-22(27-14-15)30-9-5-17(6-10-30)31-28-16-3-7-29(8-4-16)21-12-19(24)18(23)11-20(21)25/h11-14,17H,2-10H2,1H3
InChIKeyRSEHCGDKPQIFIT-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.72
Rot. Bonds5

About 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine

1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine (PubChem CID 86655029) has the molecular formula C22H26BrF2N5O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
PubChem CID86655029
Molecular FormulaC22H26BrF2N5O
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(Br)cc4F)CC3)CC2)nc1
InChIInChI=1S/C22H26BrF2N5O/c1-2-15-13-26-22(27-14-15)30-9-5-17(6-10-30)31-28-16-3-7-29(8-4-16)21-12-19(24)18(23)11-20(21)25/h11-14,17H,2-10H2,1H3
InChIKeyRSEHCGDKPQIFIT-UHFFFAOYSA-N
XLogP4.72
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine (CID 86655029) is 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine is CCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(Br)cc4F)CC3)CC2)nc1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine?
The InChIKey is RSEHCGDKPQIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF2N5O/c1-2-15-13-26-22(27-14-15)30-9-5-17(6-10-30)31-28-16-3-7-29(8-4-16)21-12-19(24)18(23)11-20(21)25/h11-14,17H,2-10H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine?
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine has a molecular weight of 494.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine is sourced from PubChem (CID 86655029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).