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

C18H14FN3O3 — CID 1096845

IUPACN-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3/c1-22-14(12-4-7-15-16(8-12)25-10-24-15)9-20-18(22)21-17(23)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyYXZFRJURENMMIW-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.21
Rot. Bonds3

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

N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide (PubChem CID 1096845) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide
PubChem CID1096845
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3/c1-22-14(12-4-7-15-16(8-12)25-10-24-15)9-20-18(22)21-17(23)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyYXZFRJURENMMIW-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-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide (CID 1096845) is N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide is Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is YXZFRJURENMMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-22-14(12-4-7-15-16(8-12)25-10-24-15)9-20-18(22)21-17(23)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H,20,21,23).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide?
N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-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-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 1096845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).