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

C27H35F2N5O — CID 141487756

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

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine (PubChem CID 141487756) has the molecular formula C27H35F2N5O and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine
• PubChem CID: 141487756
• Molecular Formula: C27H35F2N5O
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.28
• IUPAC Name: 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine
• SMILES: CCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C(C)C)[nH]n4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C27H35F2N5O/c1-4-6-20-16-30-27(31-17-20)34-10-8-19(9-11-34)7-5-12-35-21-13-22(28)26(23(29)14-21)25-15-24(18(2)3)32-33-25/h13-19H,4-12H2,1-3H3,(H,32,33)
• InChIKey: ALFYFUKMLULDBD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.30
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-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine?

The IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine (CID 141487756) is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine.

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

The canonical SMILES for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine is CCCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C(C)C)[nH]n4)c(F)c3)CC2)nc1.

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

The InChIKey is ALFYFUKMLULDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O/c1-4-6-20-16-30-27(31-17-20)34-10-8-19(9-11-34)7-5-12-35-21-13-22(28)26(23(29)14-21)25-15-24(18(2)3)32-33-25/h13-19H,4-12H2,1-3H3,(H,32,33).

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

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine has a molecular weight of 483.61 g/mol, XLogP of 6.30, 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-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-propylpyrimidine is sourced from PubChem (CID 141487756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).