2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C20H20FN3O4 — CID 69316669

IUPAC2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCN(Cc1ccc(C2=NCCN2C(=O)O)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FN3O4/c1-23(20(27)28-13-14-5-3-2-4-6-14)12-16-8-7-15(11-17(16)21)18-22-9-10-24(18)19(25)26/h2-8,11H,9-10,12-13H2,1H3,(H,25,26)
InChIKeyCVYNJPNWHRFBLO-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.33
Rot. Bonds5

About 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316669) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID69316669
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCN(Cc1ccc(C2=NCCN2C(=O)O)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FN3O4/c1-23(20(27)28-13-14-5-3-2-4-6-14)12-16-8-7-15(11-17(16)21)18-22-9-10-24(18)19(25)26/h2-8,11H,9-10,12-13H2,1H3,(H,25,26)
InChIKeyCVYNJPNWHRFBLO-UHFFFAOYSA-N
XLogP3.33
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316669) is 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is CN(Cc1ccc(C2=NCCN2C(=O)O)cc1F)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is CVYNJPNWHRFBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-23(20(27)28-13-14-5-3-2-4-6-14)12-16-8-7-15(11-17(16)21)18-22-9-10-24(18)19(25)26/h2-8,11H,9-10,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).