[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone

C48H50F2N8O6 — CID 68721575

IUPAC[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
SMILESCC1CCC(COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1.C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIInChI=1S/2C24H25FN4O3/c2*1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2*2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-;/m1./s1
InChIKeyRIPCVUDRSLKDIO-PHJLCXHGSA-N
MW872.97 g/mol
LogP6.98
Rot. Bonds12

About [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone (PubChem CID 68721575) has the molecular formula C48H50F2N8O6 and a molecular weight of 872.97 g/mol. Its IUPAC name is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
PubChem CID68721575
Molecular FormulaC48H50F2N8O6
Molecular Weight872.97 g/mol
Exact Mass872.38
IUPAC Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
SMILESCC1CCC(COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1.C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIInChI=1S/2C24H25FN4O3/c2*1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2*2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-;/m1./s1
InChIKeyRIPCVUDRSLKDIO-PHJLCXHGSA-N
XLogP6.98
TPSA176.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.97
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone (CID 68721575) is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone is CC1CCC(COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1.C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The InChIKey is RIPCVUDRSLKDIO-PHJLCXHGSA-N. The full InChI is InChI=1S/2C24H25FN4O3/c2*1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2*2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-;/m1./s1.
What are the key properties of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone has a molecular weight of 872.97 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone;[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone is sourced from PubChem (CID 68721575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).