N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide

C22H26FN3O4 — CID 86281861

IUPACN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NO)cc2)C(=O)N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C22H26FN3O4/c1-14-4-9-20(19(23)10-14)26(22(28)25-11-15(2)30-16(3)12-25)13-17-5-7-18(8-6-17)21(27)24-29/h4-10,15-16,29H,11-13H2,1-3H3,(H,24,27)
InChIKeyQDFBZETYGHQQQD-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.49
Rot. Bonds4

About N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide

N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 86281861) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID86281861
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC NameN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NO)cc2)C(=O)N2CC(C)OC(C)C2)c(F)c1
InChIInChI=1S/C22H26FN3O4/c1-14-4-9-20(19(23)10-14)26(22(28)25-11-15(2)30-16(3)12-25)13-17-5-7-18(8-6-17)21(27)24-29/h4-10,15-16,29H,11-13H2,1-3H3,(H,24,27)
InChIKeyQDFBZETYGHQQQD-UHFFFAOYSA-N
XLogP3.49
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide (CID 86281861) is N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide is Cc1ccc(N(Cc2ccc(C(=O)NO)cc2)C(=O)N2CC(C)OC(C)C2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is QDFBZETYGHQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-14-4-9-20(19(23)10-14)26(22(28)25-11-15(2)30-16(3)12-25)13-17-5-7-18(8-6-17)21(27)24-29/h4-10,15-16,29H,11-13H2,1-3H3,(H,24,27).
What are the key properties of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 86281861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).