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

C18H23F2N3O2 — CID 162349518

IUPAC1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCCOc2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=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
InChIKeyHGTZIVVIJOCVHO-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.18
Rot. Bonds6

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 Name1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
PubChem CID162349518
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-[3-[2-(difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCCOc2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=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
InChIKeyHGTZIVVIJOCVHO-UHFFFAOYSA-N
XLogP3.18
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).