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

C24H19F3N4O5 — CID 3637819

IUPACN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19F3N4O5/c25-24(26,27)18-2-1-3-19(12-18)29-22(32)13-23(33)30-28-14-16-6-10-21(11-7-16)36-15-17-4-8-20(9-5-17)31(34)35/h1-12,14H,13,15H2,(H,29,32)(H,30,33)
InChIKeyQNVAKFPVSHOOMS-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.67
Rot. Bonds9

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

N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 3637819) has the molecular formula C24H19F3N4O5 and a molecular weight of 500.43 g/mol. Its IUPAC name is N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID3637819
Molecular FormulaC24H19F3N4O5
Molecular Weight500.43 g/mol
Exact Mass500.13
IUPAC NameN'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19F3N4O5/c25-24(26,27)18-2-1-3-19(12-18)29-22(32)13-23(33)30-28-14-16-6-10-21(11-7-16)36-15-17-4-8-20(9-5-17)31(34)35/h1-12,14H,13,15H2,(H,29,32)(H,30,33)
InChIKeyQNVAKFPVSHOOMS-UHFFFAOYSA-N
XLogP4.67
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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]butanediamide
CID 3902755
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3975181
N-(4-fluorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3635114
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
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-(3-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4317093
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 3637819) is N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=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]propanediamide?
The InChIKey is QNVAKFPVSHOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5/c25-24(26,27)18-2-1-3-19(12-18)29-22(32)13-23(33)30-28-14-16-6-10-21(11-7-16)36-15-17-4-8-20(9-5-17)31(34)35/h1-12,14H,13,15H2,(H,29,32)(H,30,33).
What are the key properties of N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 500.43 g/mol, XLogP of 4.67, 9 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]propanediamide is sourced from PubChem (CID 3637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).