4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide

C21H18F3N5O4 — CID 55795064

IUPAC4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)16-12-15(27-7-9-33-10-8-27)2-3-17(16)26-20(30)14-1-4-18(19(11-14)29(31)32)28-6-5-25-13-28/h1-6,11-13H,7-10H2,(H,26,30)
InChIKeyWADOIKBBFKCCFL-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.89
Rot. Bonds5

About 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 55795064) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID55795064
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)16-12-15(27-7-9-33-10-8-27)2-3-17(16)26-20(30)14-1-4-18(19(11-14)29(31)32)28-6-5-25-13-28/h1-6,11-13H,7-10H2,(H,26,30)
InChIKeyWADOIKBBFKCCFL-UHFFFAOYSA-N
XLogP3.89
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide 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

N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
CID 4824096
N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782409
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 112761952
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 55795064) is 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is WADOIKBBFKCCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c22-21(23,24)16-12-15(27-7-9-33-10-8-27)2-3-17(16)26-20(30)14-1-4-18(19(11-14)29(31)32)28-6-5-25-13-28/h1-6,11-13H,7-10H2,(H,26,30).
What are the key properties of 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 461.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 55795064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).