N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C20H19F3N4O4 — CID 126015638

IUPACN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)16-3-1-2-14(10-16)12-19(28)25-24-13-15-4-5-17(18(11-15)27(29)30)26-6-8-31-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,25,28)/b24-13+
InChIKeySBHBXHFXNYZKDW-ZMOGYAJESA-N
MW436.39 g/mol
LogP3.14
Rot. Bonds6

About N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126015638) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126015638
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC NameN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19F3N4O4/c21-20(22,23)16-3-1-2-14(10-16)12-19(28)25-24-13-15-4-5-17(18(11-15)27(29)30)26-6-8-31-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,25,28)/b24-13+
InChIKeySBHBXHFXNYZKDW-ZMOGYAJESA-N
XLogP3.14
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015984
N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126016119
4-[(Z)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]benzoate
CID 7256534
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 135405790
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 137070113
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]acetamide
CID 3682645
2-(4-bromophenyl)-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 19061673

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 126015638) is N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SBHBXHFXNYZKDW-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H19F3N4O4/c21-20(22,23)16-3-1-2-14(10-16)12-19(28)25-24-13-15-4-5-17(18(11-15)27(29)30)26-6-8-31-9-7-26/h1-5,10-11,13H,6-9,12H2,(H,25,28)/b24-13+.
What are the key properties of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126015638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).