N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide

C18H14FN3O3 — CID 142448315

IUPACN-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide
SMILESCn1cc(-c2ccc3c(c2)OCO3)nc1NC(=O)c1ccccc1F
InChIInChI=1S/C18H14FN3O3/c1-22-9-14(11-6-7-15-16(8-11)25-10-24-15)20-18(22)21-17(23)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyWDJNWGRFAAWNAR-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.21
Rot. Bonds3

About N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide

N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide (PubChem CID 142448315) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide
PubChem CID142448315
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide
SMILESCn1cc(-c2ccc3c(c2)OCO3)nc1NC(=O)c1ccccc1F
InChIInChI=1S/C18H14FN3O3/c1-22-9-14(11-6-7-15-16(8-11)25-10-24-15)20-18(22)21-17(23)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyWDJNWGRFAAWNAR-UHFFFAOYSA-N
XLogP3.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide (CID 142448315) is N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide is Cn1cc(-c2ccc3c(c2)OCO3)nc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide?
The InChIKey is WDJNWGRFAAWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-22-9-14(11-6-7-15-16(8-11)25-10-24-15)20-18(22)21-17(23)12-4-2-3-5-13(12)19/h2-9H,10H2,1H3,(H,20,21,23).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide?
N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide has a molecular weight of 339.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 142448315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).