5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid

C22H24F2N2O2 — CID 18405662

IUPAC5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(F)cc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24F2N2O2/c23-15-1-2-16(17(24)8-15)20-25-18(19(26-20)21(27)28)3-4-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-2,8,12-14H,3-7,9-11H2,(H,25,26)(H,27,28)
InChIKeyUSSVHRDKHOERGB-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.20
Rot. Bonds5

About 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid

5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid (PubChem CID 18405662) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
PubChem CID18405662
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(F)cc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24F2N2O2/c23-15-1-2-16(17(24)8-15)20-25-18(19(26-20)21(27)28)3-4-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-2,8,12-14H,3-7,9-11H2,(H,25,26)(H,27,28)
InChIKeyUSSVHRDKHOERGB-UHFFFAOYSA-N
XLogP5.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid (CID 18405662) is 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid is O=C(O)c1nc(-c2ccc(F)cc2F)[nH]c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is USSVHRDKHOERGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-15-1-2-16(17(24)8-15)20-25-18(19(26-20)21(27)28)3-4-22-9-12-5-13(10-22)7-14(6-12)11-22/h1-2,8,12-14H,3-7,9-11H2,(H,25,26)(H,27,28).
What are the key properties of 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid?
5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).