N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

C39H39F4N5O8 — CID 175784678

IUPACN-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1.O=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H20F2N2O4.C19H19F2N3O4/c1-27-19(25)15-4-2-14(3-5-15)13-24(18-7-6-16(21)12-17(18)22)20(26)23-8-10-28-11-9-23;20-15-5-6-17(16(21)11-15)24(19(26)23-7-9-28-10-8-23)12-13-1-3-14(4-2-13)18(25)22-27/h2-7,12H,8-11,13H2,1H3;1-6,11,27H,7-10,12H2,(H,22,25)
InChIKeyXMMYFGLDHTWHGZ-UHFFFAOYSA-N
MW781.76 g/mol
LogP5.75
Rot. Bonds8

About N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (PubChem CID 175784678) has the molecular formula C39H39F4N5O8 and a molecular weight of 781.76 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
PubChem CID175784678
Molecular FormulaC39H39F4N5O8
Molecular Weight781.76 g/mol
Exact Mass781.27
IUPAC NameN-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1.O=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H20F2N2O4.C19H19F2N3O4/c1-27-19(25)15-4-2-14(3-5-15)13-24(18-7-6-16(21)12-17(18)22)20(26)23-8-10-28-11-9-23;20-15-5-6-17(16(21)11-15)24(19(26)23-7-9-28-10-8-23)12-13-1-3-14(4-2-13)18(25)22-27/h2-7,12H,8-11,13H2,1H3;1-6,11,27H,7-10,12H2,(H,22,25)
InChIKeyXMMYFGLDHTWHGZ-UHFFFAOYSA-N
XLogP5.75
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.76
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 170095629
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 90193361
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
CID 175784592
N-[(4-bromophenyl)methyl]-N-(2,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 71889570
methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 163475357
methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine
CID 157384259

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The IUPAC name of N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (CID 175784678) is N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1.O=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The InChIKey is XMMYFGLDHTWHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4.C19H19F2N3O4/c1-27-19(25)15-4-2-14(3-5-15)13-24(18-7-6-16(21)12-17(18)22)20(26)23-8-10-28-11-9-23;20-15-5-6-17(16(21)11-15)24(19(26)23-7-9-28-10-8-23)12-13-1-3-14(4-2-13)18(25)22-27/h2-7,12H,8-11,13H2,1H3;1-6,11,27H,7-10,12H2,(H,22,25).
What are the key properties of N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate has a molecular weight of 781.76 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 175784678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).