ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate

C24H26F2N4O2 — CID 42209711

About ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 42209711) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 42209711
• Molecular Formula: C24H26F2N4O2
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.20
• IUPAC Name: ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cccn2-c2ncccn2)C1
• InChI: InChI=1S/C24H26F2N4O2/c1-2-32-22(31)24(15-18-7-8-19(25)14-21(18)26)9-4-12-29(17-24)16-20-6-3-13-30(20)23-27-10-5-11-28-23/h3,5-8,10-11,13-14H,2,4,9,12,15-17H2,1H3/t24-/m1/s1
• InChIKey: GFYXSHWUESURDR-XMMPIXPASA-N
• XLogP: 3.93
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (CID 42209711) is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cccn2-c2ncccn2)C1.

What is the InChIKey of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?

The InChIKey is GFYXSHWUESURDR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-2-32-22(31)24(15-18-7-8-19(25)14-21(18)26)9-4-12-29(17-24)16-20-6-3-13-30(20)23-27-10-5-11-28-23/h3,5-8,10-11,13-14H,2,4,9,12,15-17H2,1H3/t24-/m1/s1.

What are the key properties of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).