N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide

C23H16FN5O4 — CID 60535989

IUPACN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(F)c1)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H16FN5O4/c24-17-4-2-6-19(13-17)27-22(30)15-3-1-5-18(11-15)26-23(31)16-7-8-20(21(12-16)29(32)33)28-10-9-25-14-28/h1-14H,(H,26,31)(H,27,30)
InChIKeyDKULRKJFISUKBA-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.42
Rot. Bonds6

About N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 60535989) has the molecular formula C23H16FN5O4 and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID60535989
Molecular FormulaC23H16FN5O4
Molecular Weight445.41 g/mol
Exact Mass445.12
IUPAC NameN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(F)c1)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H16FN5O4/c24-17-4-2-6-19(13-17)27-22(30)15-3-1-5-18(11-15)26-23(31)16-7-8-20(21(12-16)29(32)33)28-10-9-25-14-28/h1-14H,(H,26,31)(H,27,30)
InChIKeyDKULRKJFISUKBA-UHFFFAOYSA-N
XLogP4.42
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 58874521
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 60535989) is N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(Nc1cccc(F)c1)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is DKULRKJFISUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O4/c24-17-4-2-6-19(13-17)27-22(30)15-3-1-5-18(11-15)26-23(31)16-7-8-20(21(12-16)29(32)33)28-10-9-25-14-28/h1-14H,(H,26,31)(H,27,30).
What are the key properties of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 445.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 60535989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).