4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C25H26F3N3O4 — CID 59587298

IUPAC4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1F
InChIInChI=1S/C25H26F3N3O4/c1-16-2-3-17(10-22(16)28)14-30-24(33)21-11-19(35-20(12-26)13-27)4-5-23(21)31(25(30)34)18-6-8-29(15-32)9-7-18/h2-5,10-11,15,18,20H,6-9,12-14H2,1H3
InChIKeyVLHCWFUSFXMBLF-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.14
Rot. Bonds8

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587298) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID59587298
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1F
InChIInChI=1S/C25H26F3N3O4/c1-16-2-3-17(10-22(16)28)14-30-24(33)21-11-19(35-20(12-26)13-27)4-5-23(21)31(25(30)34)18-6-8-29(15-32)9-7-18/h2-5,10-11,15,18,20H,6-9,12-14H2,1H3
InChIKeyVLHCWFUSFXMBLF-UHFFFAOYSA-N
XLogP3.14
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587298) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is Cc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1F.
What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is VLHCWFUSFXMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-16-2-3-17(10-22(16)28)14-30-24(33)21-11-19(35-20(12-26)13-27)4-5-23(21)31(25(30)34)18-6-8-29(15-32)9-7-18/h2-5,10-11,15,18,20H,6-9,12-14H2,1H3.
What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 489.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-fluoro-4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).