N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide

C22H19ClFN3O3 — CID 58020027

IUPACN'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide
SMILESCOc1ccc(Cc2ccc(CNC(=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClFN3O3/c1-30-18-8-6-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-5-7-17(26-11-13)12-27-22(29)21(25)28/h2-8,10-11H,9,12H2,1H3,(H2,25,28)(H,27,29)
InChIKeyXQPXEDARXHNXMD-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.24
Rot. Bonds6

About N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide

N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide (PubChem CID 58020027) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide.

Molecular Properties

Compound NameN'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide
PubChem CID58020027
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC NameN'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide
SMILESCOc1ccc(Cc2ccc(CNC(=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H19ClFN3O3/c1-30-18-8-6-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-5-7-17(26-11-13)12-27-22(29)21(25)28/h2-8,10-11H,9,12H2,1H3,(H2,25,28)(H,27,29)
InChIKeyXQPXEDARXHNXMD-UHFFFAOYSA-N
XLogP3.24
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide?
The IUPAC name of N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide (CID 58020027) is N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide.
What is the SMILES notation for N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide?
The canonical SMILES for N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide is COc1ccc(Cc2ccc(CNC(=O)C(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide?
The InChIKey is XQPXEDARXHNXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-30-18-8-6-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-5-7-17(26-11-13)12-27-22(29)21(25)28/h2-8,10-11H,9,12H2,1H3,(H2,25,28)(H,27,29).
What are the key properties of N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide?
N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide has a molecular weight of 427.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methyl]oxamide is sourced from PubChem (CID 58020027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).