N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide

C21H15F3N4O5 — CID 5335969

IUPACN-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15F3N4O5/c1-32-19-9-13(11-26-27-20(29)14-3-2-8-25-12-14)4-6-18(19)33-17-7-5-15(21(22,23)24)10-16(17)28(30)31/h2-12H,1H3,(H,27,29)/b26-11+
InChIKeyIMRHWJRIMVICTA-KBKYJPHKSA-N
MW460.37 g/mol
LogP4.57
Rot. Bonds7

About N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 5335969) has the molecular formula C21H15F3N4O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID5335969
Molecular FormulaC21H15F3N4O5
Molecular Weight460.37 g/mol
Exact Mass460.10
IUPAC NameN-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15F3N4O5/c1-32-19-9-13(11-26-27-20(29)14-3-2-8-25-12-14)4-6-18(19)33-17-7-5-15(21(22,23)24)10-16(17)28(30)31/h2-12H,1H3,(H,27,29)/b26-11+
InChIKeyIMRHWJRIMVICTA-KBKYJPHKSA-N
XLogP4.57
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126311892
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 6896601
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6867570

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide (CID 5335969) is N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is IMRHWJRIMVICTA-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H15F3N4O5/c1-32-19-9-13(11-26-27-20(29)14-3-2-8-25-12-14)4-6-18(19)33-17-7-5-15(21(22,23)24)10-16(17)28(30)31/h2-12H,1H3,(H,27,29)/b26-11+.
What are the key properties of N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 5335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).