[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone

C24H24F5N5O2 — CID 130298546

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone (PubChem CID 130298546) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone
• PubChem CID: 130298546
• Molecular Formula: C24H24F5N5O2
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.19
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)C2N=CC=CC2(C)c2ncccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H24F5N5O2/c1-15-11-23(25,26)14-34(17(15)13-36-18-6-5-16(12-33-18)24(27,28)29)20(35)19-22(2,7-3-8-30-19)21-31-9-4-10-32-21/h3-10,12,15,17,19H,11,13-14H2,1-2H3/t15-,17-,19?,22?/m1/s1
• InChIKey: MDMUVGLDMJDLMA-CWYLHAJTSA-N
• XLogP: 4.11
• TPSA: 80.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone?

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone (CID 130298546) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone.

What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone?

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)C2N=CC=CC2(C)c2ncccn2)[C@@H]1COc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone?

The InChIKey is MDMUVGLDMJDLMA-CWYLHAJTSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c1-15-11-23(25,26)14-34(17(15)13-36-18-6-5-16(12-33-18)24(27,28)29)20(35)19-22(2,7-3-8-30-19)21-31-9-4-10-32-21/h3-10,12,15,17,19H,11,13-14H2,1-2H3/t15-,17-,19?,22?/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone?

[(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone has a molecular weight of 509.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(3-methyl-3-pyrimidin-2-yl-2H-pyridin-2-yl)methanone is sourced from PubChem (CID 130298546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).