[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone

C22H18F2N4O4 — CID 10026242

IUPAC[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ncnc(N3CCC(F)(F)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18F2N4O4/c23-22(24)10-12-27(13-11-22)20-18(28(30)31)21(26-14-25-20)32-17-8-6-16(7-9-17)19(29)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyOYQZAHQKZFGMRD-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.64
Rot. Bonds6

About [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone

[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone (PubChem CID 10026242) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone
PubChem CID10026242
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ncnc(N3CCC(F)(F)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18F2N4O4/c23-22(24)10-12-27(13-11-22)20-18(28(30)31)21(26-14-25-20)32-17-8-6-16(7-9-17)19(29)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyOYQZAHQKZFGMRD-UHFFFAOYSA-N
XLogP4.64
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone?
The IUPAC name of [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone (CID 10026242) is [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Oc2ncnc(N3CCC(F)(F)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone?
The InChIKey is OYQZAHQKZFGMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c23-22(24)10-12-27(13-11-22)20-18(28(30)31)21(26-14-25-20)32-17-8-6-16(7-9-17)19(29)15-4-2-1-3-5-15/h1-9,14H,10-13H2.
What are the key properties of [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone?
[4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone has a molecular weight of 440.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4,4-difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone is sourced from PubChem (CID 10026242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).