5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid

C21H19BrFN3O4 — CID 139500669

IUPAC5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1c(Br)nc(C(=O)O)c1C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C21H19BrFN3O4/c1-11(2)26-19(18(20(27)28)25-21(26)22)17(12-3-5-13(23)6-4-12)24-14-7-8-15-16(9-14)30-10-29-15/h3-9,11,17,24H,10H2,1-2H3,(H,27,28)
InChIKeyPCICLSBAVLKGAO-UHFFFAOYSA-N
MW476.30 g/mol
LogP4.99
Rot. Bonds6

About 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid

5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 139500669) has the molecular formula C21H19BrFN3O4 and a molecular weight of 476.30 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID139500669
Molecular FormulaC21H19BrFN3O4
Molecular Weight476.30 g/mol
Exact Mass475.05
IUPAC Name5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)n1c(Br)nc(C(=O)O)c1C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C21H19BrFN3O4/c1-11(2)26-19(18(20(27)28)25-21(26)22)17(12-3-5-13(23)6-4-12)24-14-7-8-15-16(9-14)30-10-29-15/h3-9,11,17,24H,10H2,1-2H3,(H,27,28)
InChIKeyPCICLSBAVLKGAO-UHFFFAOYSA-N
XLogP4.99
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 138657312
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619456
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
(3S)-3-(1,3-benzodioxol-5-yl)-3-(2,5-dimethylpyrrol-1-yl)-N-(4-fluorophenyl)propanamide
CID 1480764
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-(1,3-benzodioxol-5-yl)-1-[1-(3,5-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 167799507

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid (CID 139500669) is 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid is CC(C)n1c(Br)nc(C(=O)O)c1C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is PCICLSBAVLKGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O4/c1-11(2)26-19(18(20(27)28)25-21(26)22)17(12-3-5-13(23)6-4-12)24-14-7-8-15-16(9-14)30-10-29-15/h3-9,11,17,24H,10H2,1-2H3,(H,27,28).
What are the key properties of 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid?
5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 476.30 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 139500669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).