methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate

C20H18FN3O3 — CID 55759879

IUPACmethyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C20H18FN3O3/c1-24-11-10-22-18(24)17(13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(12-14)20(26)27-2/h3-12,17H,1-2H3,(H,23,25)
InChIKeyZXRGVSFKVWWMBC-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate

methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate (PubChem CID 55759879) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate
PubChem CID55759879
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Namemethyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C20H18FN3O3/c1-24-11-10-22-18(24)17(13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(12-14)20(26)27-2/h3-12,17H,1-2H3,(H,23,25)
InChIKeyZXRGVSFKVWWMBC-UHFFFAOYSA-N
XLogP2.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate (CID 55759879) is methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)c1.
What is the InChIKey of methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate?
The InChIKey is ZXRGVSFKVWWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-24-11-10-22-18(24)17(13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(12-14)20(26)27-2/h3-12,17H,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate?
methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate has a molecular weight of 367.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]benzoate is sourced from PubChem (CID 55759879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).