N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C23H19F5N4O3 — CID 163361418

IUPACN-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(CON=C(N)N)c1
InChIInChI=1S/C23H19F5N4O3/c1-12-8-15(24)3-7-19(12)35-20-6-2-14(23(26,27)28)10-17(20)21(33)31-16-4-5-18(25)13(9-16)11-34-32-22(29)30/h2-10H,11H2,1H3,(H,31,33)(H4,29,30,32)
InChIKeySHXPVSHPZVFHLU-UHFFFAOYSA-N
MW494.42 g/mol
LogP5.04
Rot. Bonds7

About N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 163361418) has the molecular formula C23H19F5N4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
PubChem CID163361418
Molecular FormulaC23H19F5N4O3
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC NameN-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(CON=C(N)N)c1
InChIInChI=1S/C23H19F5N4O3/c1-12-8-15(24)3-7-19(12)35-20-6-2-14(23(26,27)28)10-17(20)21(33)31-16-4-5-18(25)13(9-16)11-34-32-22(29)30/h2-10H,11H2,1H3,(H,31,33)(H4,29,30,32)
InChIKeySHXPVSHPZVFHLU-UHFFFAOYSA-N
XLogP5.04
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-(3-amino-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361312
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
CID 163361330
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361282

Frequently Asked Questions

What is the IUPAC name of N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 163361418) is N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(CON=C(N)N)c1.
What is the InChIKey of N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is SHXPVSHPZVFHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O3/c1-12-8-15(24)3-7-19(12)35-20-6-2-14(23(26,27)28)10-17(20)21(33)31-16-4-5-18(25)13(9-16)11-34-32-22(29)30/h2-10H,11H2,1H3,(H,31,33)(H4,29,30,32).
What are the key properties of N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 494.42 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163361418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).