N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide

C22H17FN4O4 — CID 52688566

IUPACN-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17FN4O4/c1-31-20-9-6-14(10-19(20)27(29)30)22(28)24-15-7-8-17-18(12-15)26-21(25-17)11-13-4-2-3-5-16(13)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26)
InChIKeyUHQPELJLWBFULR-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.46
Rot. Bonds6

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

N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 52688566) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID52688566
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC NameN-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17FN4O4/c1-31-20-9-6-14(10-19(20)27(29)30)22(28)24-15-7-8-17-18(12-15)26-21(25-17)11-13-4-2-3-5-16(13)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26)
InChIKeyUHQPELJLWBFULR-UHFFFAOYSA-N
XLogP4.46
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 52661392
3-(2,3-dimethoxyphenyl)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]propanamide
CID 55815444
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 120503219
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789464
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylpentanamide
CID 119859268

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 52688566) is N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is UHQPELJLWBFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-31-20-9-6-14(10-19(20)27(29)30)22(28)24-15-7-8-17-18(12-15)26-21(25-17)11-13-4-2-3-5-16(13)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 420.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 52688566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).