[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H23F3N4O3 — CID 78325011

About [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 78325011) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 78325011
• Molecular Formula: C24H23F3N4O3
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.17
• IUPAC Name: [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccc(F)cc1-c1ncccn1
• InChI: InChI=1S/C24H23F3N4O3/c1-15-3-5-18(34-22-12-17(7-10-28-22)33-14-21(26)27)13-31(15)24(32)19-6-4-16(25)11-20(19)23-29-8-2-9-30-23/h2,4,6-12,15,18,21H,3,5,13-14H2,1H3/t15-,18-/m1/s1
• InChIKey: OHLOBXOCXKVNBB-CRAIPNDOSA-N
• XLogP: 4.39
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 78325011) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccc(F)cc1-c1ncccn1.

What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is OHLOBXOCXKVNBB-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-15-3-5-18(34-22-12-17(7-10-28-22)33-14-21(26)27)13-31(15)24(32)19-6-4-16(25)11-20(19)23-29-8-2-9-30-23/h2,4,6-12,15,18,21H,3,5,13-14H2,1H3/t15-,18-/m1/s1.

What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 472.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 78325011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).