N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

C21H20ClF3N4O4 — CID 126179111

IUPACN'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4O4/c1-12(2)27-19(31)20(32)29-26-10-13-8-15(22)6-7-17(13)33-11-18(30)28-16-5-3-4-14(9-16)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-
InChIKeyLTCWRTPDTQFJKE-KALUYTGESA-N
MW484.86 g/mol
LogP3.35
Rot. Bonds7

About N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (PubChem CID 126179111) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
PubChem CID126179111
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC NameN'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4O4/c1-12(2)27-19(31)20(32)29-26-10-13-8-15(22)6-7-17(13)33-11-18(30)28-16-5-3-4-14(9-16)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-
InChIKeyLTCWRTPDTQFJKE-KALUYTGESA-N
XLogP3.35
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126159296
N'-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3937542
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126162514
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126168287
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4300034
N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126159735
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126180429
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126157361
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126165611
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159863
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (CID 126179111) is N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is CC(C)NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The InChIKey is LTCWRTPDTQFJKE-KALUYTGESA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-12(2)27-19(31)20(32)29-26-10-13-8-15(22)6-7-17(13)33-11-18(30)28-16-5-3-4-14(9-16)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-.
What are the key properties of N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide has a molecular weight of 484.86 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 126179111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).