4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid

C23H27F2N5O3 — CID 58333414

IUPAC4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1
InChIInChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h11-14,17H,2-10H2,1H3,(H,31,32)
InChIKeyHQMVPFIAOQCNDS-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid

4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid (PubChem CID 58333414) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid
PubChem CID58333414
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid
SMILESCCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1
InChIInChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h11-14,17H,2-10H2,1H3,(H,31,32)
InChIKeyHQMVPFIAOQCNDS-UHFFFAOYSA-N
XLogP3.66
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid (CID 58333414) is 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid is CCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(C(=O)O)cc4F)CC3)CC2)nc1.
What is the InChIKey of 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid?
The InChIKey is HQMVPFIAOQCNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-2-15-13-26-23(27-14-15)30-9-5-17(6-10-30)33-28-16-3-7-29(8-4-16)21-12-19(24)18(22(31)32)11-20(21)25/h11-14,17H,2-10H2,1H3,(H,31,32).
What are the key properties of 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid?
4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorobenzoic acid is sourced from PubChem (CID 58333414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).