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

C24H24F2N4O3 — CID 78324986

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C24H24F2N4O3/c1-16-7-8-18(33-22-13-17(9-12-27-22)32-15-21(25)26)14-30(16)24(31)20-6-3-2-5-19(20)23-28-10-4-11-29-23/h2-6,9-13,16,18,21H,7-8,14-15H2,1H3/t16-,18-/m1/s1
InChIKeyOGUABBYQKDOWFM-SJLPKXTDSA-N
MW454.48 g/mol
LogP4.25
Rot. Bonds7

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

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 78324986) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID78324986
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C24H24F2N4O3/c1-16-7-8-18(33-22-13-17(9-12-27-22)32-15-21(25)26)14-30(16)24(31)20-6-3-2-5-19(20)23-28-10-4-11-29-23/h2-6,9-13,16,18,21H,7-8,14-15H2,1H3/t16-,18-/m1/s1
InChIKeyOGUABBYQKDOWFM-SJLPKXTDSA-N
XLogP4.25
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 78324986) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(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]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is OGUABBYQKDOWFM-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-16-7-8-18(33-22-13-17(9-12-27-22)32-15-21(25)26)14-30(16)24(31)20-6-3-2-5-19(20)23-28-10-4-11-29-23/h2-6,9-13,16,18,21H,7-8,14-15H2,1H3/t16-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 454.48 g/mol, XLogP of 4.25, 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]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 78324986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).