1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide

C22H21F2N3O2 — CID 58248489

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)nc(C=O)n1Cc1ccccc1
InChIInChI=1S/C22H21F2N3O2/c1-14(2)21-20(22(29)25-11-16-8-9-17(23)18(24)10-16)26-19(13-28)27(21)12-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyIOUXVCNIBCHTOA-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.08
Rot. Bonds7

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 58248489) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide
PubChem CID58248489
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)nc(C=O)n1Cc1ccccc1
InChIInChI=1S/C22H21F2N3O2/c1-14(2)21-20(22(29)25-11-16-8-9-17(23)18(24)10-16)26-19(13-28)27(21)12-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyIOUXVCNIBCHTOA-UHFFFAOYSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide (CID 58248489) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)nc(C=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is IOUXVCNIBCHTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-14(2)21-20(22(29)25-11-16-8-9-17(23)18(24)10-16)26-19(13-28)27(21)12-15-6-4-3-5-7-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 58248489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).