1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol

C₁₈H₂₃F₂N₃O₂ — CID 162349518

About 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol

1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol (PubChem CID 162349518) has the molecular formula C₁₈H₂₃F₂N₃O₂ and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
• PubChem CID: 162349518
• Molecular Formula: C₁₈H₂₃F₂N₃O₂
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.18
• IUPAC Name: 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
• SMILES: CC1(O)CCN(CCCOc2nc(C(F)F)nc3ccccc23)CC1
• InChI: InChI=1S/C18H23F2N3O2/c1-18(24)7-10-23(11-8-18)9-4-12-25-17-13-5-2-3-6-14(13)21-16(22-17)15(19)20/h2-3,5-6,15,24H,4,7-12H2,1H3
• InChIKey: HGTZIVVIJOCVHO-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.40
LogP ≤ 5	3.18
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 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol (CID 162349518) is 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol is CC1(O)CCN(CCCOc2nc(C(F)F)nc3ccccc23)CC1.

What is the InChIKey of 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol?

The InChIKey is HGTZIVVIJOCVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-18(24)7-10-23(11-8-18)9-4-12-25-17-13-5-2-3-6-14(13)21-16(22-17)15(19)20/h2-3,5-6,15,24H,4,7-12H2,1H3.

What are the key properties of 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol?

1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol has a molecular weight of 351.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 162349518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162349518 — identifiers, structure, computed properties (public domain)

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