N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide

C18H15FN4O3 — CID 39044091

IUPACN-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O3/c19-15-4-1-13(2-5-15)7-8-21-18(24)14-3-6-16(17(11-14)23(25)26)22-10-9-20-12-22/h1-6,9-12H,7-8H2,(H,21,24)
InChIKeyGMWUZBGATGXFQQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 39044091) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID39044091
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN4O3/c19-15-4-1-13(2-5-15)7-8-21-18(24)14-3-6-16(17(11-14)23(25)26)22-10-9-20-12-22/h1-6,9-12H,7-8H2,(H,21,24)
InChIKeyGMWUZBGATGXFQQ-UHFFFAOYSA-N
XLogP2.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 26895260
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 39044091) is N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCCc1ccc(F)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is GMWUZBGATGXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-15-4-1-13(2-5-15)7-8-21-18(24)14-3-6-16(17(11-14)23(25)26)22-10-9-20-12-22/h1-6,9-12H,7-8H2,(H,21,24).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 354.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 39044091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).