4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C18H13F3N4O3 — CID 39717442

IUPAC4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)14-3-1-2-12(8-14)10-23-17(26)13-4-5-15(16(9-13)25(27)28)24-7-6-22-11-24/h1-9,11H,10H2,(H,23,26)
InChIKeyNUWNXXMZHNBMJP-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.73
Rot. Bonds5

About 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 39717442) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID39717442
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)14-3-1-2-12(8-14)10-23-17(26)13-4-5-15(16(9-13)25(27)28)24-7-6-22-11-24/h1-9,11H,10H2,(H,23,26)
InChIKeyNUWNXXMZHNBMJP-UHFFFAOYSA-N
XLogP3.73
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.73
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

4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117088351
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 78869154
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 39717442) is 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NUWNXXMZHNBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c19-18(20,21)14-3-1-2-12(8-14)10-23-17(26)13-4-5-15(16(9-13)25(27)28)24-7-6-22-11-24/h1-9,11H,10H2,(H,23,26).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 390.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 39717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).