2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine

C26H33F2N5O — CID 141487760

About 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 141487760) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine
• PubChem CID: 141487760
• Molecular Formula: C26H33F2N5O
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine
• SMILES: CCCc1cc(-c2c(F)cc(OCCCC3CCN(c4ncc(CC)cn4)CC3)cc2F)n[nH]1
• InChI: InChI=1S/C26H33F2N5O/c1-3-6-20-13-24(32-31-20)25-22(27)14-21(15-23(25)28)34-12-5-7-19-8-10-33(11-9-19)26-29-16-18(4-2)17-30-26/h13-17,19H,3-12H2,1-2H3,(H,31,32)
• InChIKey: TUHSAXHGIPJUSU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine (CID 141487760) is 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine.

What is the SMILES notation for 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The canonical SMILES for 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine is CCCc1cc(-c2c(F)cc(OCCCC3CCN(c4ncc(CC)cn4)CC3)cc2F)n[nH]1.

What is the InChIKey of 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

The InChIKey is TUHSAXHGIPJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O/c1-3-6-20-13-24(32-31-20)25-22(27)14-21(15-23(25)28)34-12-5-7-19-8-10-33(11-9-19)26-29-16-18(4-2)17-30-26/h13-17,19H,3-12H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine?

2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 469.58 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3,5-difluoro-4-(5-propyl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 141487760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).