N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C25H21F3N4O5 — CID 3902755

IUPACN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21F3N4O5/c26-25(27,28)19-2-1-3-20(14-19)30-23(33)12-13-24(34)31-29-15-17-6-10-22(11-7-17)37-16-18-4-8-21(9-5-18)32(35)36/h1-11,14-15H,12-13,16H2,(H,30,33)(H,31,34)
InChIKeyZBJLCOSBQCIVFI-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.06
Rot. Bonds10

About N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 3902755) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID3902755
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC NameN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21F3N4O5/c26-25(27,28)19-2-1-3-20(14-19)30-23(33)12-13-24(34)31-29-15-17-6-10-22(11-7-17)37-16-18-4-8-21(9-5-18)32(35)36/h1-11,14-15H,12-13,16H2,(H,30,33)(H,31,34)
InChIKeyZBJLCOSBQCIVFI-UHFFFAOYSA-N
XLogP5.06
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
N-(4-fluorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3635114
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N-(3-chlorophenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3561944
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130440

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 3902755) is N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is ZBJLCOSBQCIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c26-25(27,28)19-2-1-3-20(14-19)30-23(33)12-13-24(34)31-29-15-17-6-10-22(11-7-17)37-16-18-4-8-21(9-5-18)32(35)36/h1-11,14-15H,12-13,16H2,(H,30,33)(H,31,34).
What are the key properties of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 514.46 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 3902755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).