[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C23H22F2N4O2 — CID 59396042

IUPAC[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C23H22F2N4O2/c1-15-6-7-16(14-31-20-9-8-17(24)12-28-20)13-29(15)23(30)21-18(4-2-5-19(21)25)22-26-10-3-11-27-22/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyOYFDBWSFFPTFSO-HZPDHXFCSA-N
MW424.45 g/mol
LogP4.14
Rot. Bonds5

About [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 59396042) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID59396042
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIInChI=1S/C23H22F2N4O2/c1-15-6-7-16(14-31-20-9-8-17(24)12-28-20)13-29(15)23(30)21-18(4-2-5-19(21)25)22-26-10-3-11-27-22/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyOYFDBWSFFPTFSO-HZPDHXFCSA-N
XLogP4.14
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 59396042) is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is OYFDBWSFFPTFSO-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-15-6-7-16(14-31-20-9-8-17(24)12-28-20)13-29(15)23(30)21-18(4-2-5-19(21)25)22-26-10-3-11-27-22/h2-5,8-12,15-16H,6-7,13-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 424.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 59396042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).