azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C21H18ClF4N3O3 — CID 175149128

IUPACazane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(CCl)c(=O)c1.N
InChIInChI=1S/C21H15ClF4N2O3.H3N/c1-12-8-14(23)3-5-17(12)31-18-9-13(21(24,25)26)2-4-16(18)20(30)27-15-6-7-28(11-22)19(29)10-15;/h2-10H,11H2,1H3,(H,27,30);1H3
InChIKeyYFJSEGCXRDFBKH-UHFFFAOYSA-N
MW471.84 g/mol
LogP5.72
Rot. Bonds5

About azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 175149128) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameazane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
PubChem CID175149128
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Nameazane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(CCl)c(=O)c1.N
InChIInChI=1S/C21H15ClF4N2O3.H3N/c1-12-8-14(23)3-5-17(12)31-18-9-13(21(24,25)26)2-4-16(18)20(30)27-15-6-7-28(11-22)19(29)10-15;/h2-10H,11H2,1H3,(H,27,30);1H3
InChIKeyYFJSEGCXRDFBKH-UHFFFAOYSA-N
XLogP5.72
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361282
tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487369
[3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 118646108
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
4,5-dichloro-N-(1-ethyl-2-oxo-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 138493367
ditert-butyl [4-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl phosphate
CID 118151585
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852

Frequently Asked Questions

What is the IUPAC name of azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The IUPAC name of azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 175149128) is azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The canonical SMILES for azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccn(CCl)c(=O)c1.N.
What is the InChIKey of azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The InChIKey is YFJSEGCXRDFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O3.H3N/c1-12-8-14(23)3-5-17(12)31-18-9-13(21(24,25)26)2-4-16(18)20(30)27-15-6-7-28(11-22)19(29)10-15;/h2-10H,11H2,1H3,(H,27,30);1H3.
What are the key properties of azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 471.84 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 175149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).