7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide

C22H17FN4O — CID 70068052

IUPAC7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=O)c2ccc(-c3ccc(F)cc3)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C22H17FN4O/c1-12-26-19-11-16(22(24)25)10-18(20(19)27-12)21(28)15-4-2-13(3-5-15)14-6-8-17(23)9-7-14/h2-11H,1H3,(H3,24,25)(H,26,27)
InChIKeyMWDKAWKTCBQFBF-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.19
Rot. Bonds4

About 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide

7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide (PubChem CID 70068052) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide
PubChem CID70068052
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=O)c2ccc(-c3ccc(F)cc3)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C22H17FN4O/c1-12-26-19-11-16(22(24)25)10-18(20(19)27-12)21(28)15-4-2-13(3-5-15)14-6-8-17(23)9-7-14/h2-11H,1H3,(H3,24,25)(H,26,27)
InChIKeyMWDKAWKTCBQFBF-UHFFFAOYSA-N
XLogP4.19
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide (CID 70068052) is 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1cc(C(=O)c2ccc(-c3ccc(F)cc3)cc2)c2nc(C)[nH]c2c1.
What is the InChIKey of 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is MWDKAWKTCBQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O/c1-12-26-19-11-16(22(24)25)10-18(20(19)27-12)21(28)15-4-2-13(3-5-15)14-6-8-17(23)9-7-14/h2-11H,1H3,(H3,24,25)(H,26,27).
What are the key properties of 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide?
7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 372.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)benzoyl]-2-methyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70068052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).