N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide

C23H19FN4O6 — CID 55901767

IUPACN-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(-c4cccc(F)c4)[nH]c3c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H19FN4O6/c1-32-18-11-15(19(28(30)31)21(34-3)20(18)33-2)23(29)25-14-7-8-16-17(10-14)27-22(26-16)12-5-4-6-13(24)9-12/h4-11H,1-3H3,(H,25,29)(H,26,27)
InChIKeyKLQPNFZGPKYXOH-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55901767) has the molecular formula C23H19FN4O6 and a molecular weight of 466.43 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55901767
Molecular FormulaC23H19FN4O6
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC NameN-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(-c4cccc(F)c4)[nH]c3c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H19FN4O6/c1-32-18-11-15(19(28(30)31)21(34-3)20(18)33-2)23(29)25-14-7-8-16-17(10-14)27-22(26-16)12-5-4-6-13(24)9-12/h4-11H,1-3H3,(H,25,29)(H,26,27)
InChIKeyKLQPNFZGPKYXOH-UHFFFAOYSA-N
XLogP4.56
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-ethoxy-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-4-methoxy-2-nitrobenzamide
CID 55729564
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 51109807
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55863776
2-chloro-N-[2-(3-nitrophenyl)-3H-benzimidazol-5-yl]benzamide
CID 69347834
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 60534062
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
2-(difluoromethyl)-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 56561489
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 1104078
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60534337

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55901767) is N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc3nc(-c4cccc(F)c4)[nH]c3c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is KLQPNFZGPKYXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O6/c1-32-18-11-15(19(28(30)31)21(34-3)20(18)33-2)23(29)25-14-7-8-16-17(10-14)27-22(26-16)12-5-4-6-13(24)9-12/h4-11H,1-3H3,(H,25,29)(H,26,27).
What are the key properties of N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 466.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55901767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).