3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid

C29H36FN3O3 — CID 139925010

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36FN3O3/c30-22-7-6-21(28(35)36)13-24(22)32-27(34)25-23(31-26(33-25)20-4-2-1-3-5-20)8-9-29-14-17-10-18(15-29)12-19(11-17)16-29/h6-7,13,17-20H,1-5,8-12,14-16H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyIBSPMNHMNRTLSQ-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.70
Rot. Bonds7

About 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid (PubChem CID 139925010) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
PubChem CID139925010
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36FN3O3/c30-22-7-6-21(28(35)36)13-24(22)32-27(34)25-23(31-26(33-25)20-4-2-1-3-5-20)8-9-29-14-17-10-18(15-29)12-19(11-17)16-29/h6-7,13,17-20H,1-5,8-12,14-16H2,(H,31,33)(H,32,34)(H,35,36)
InChIKeyIBSPMNHMNRTLSQ-UHFFFAOYSA-N
XLogP6.70
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid with MolForge

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Related Compounds

3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405536
3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid
CID 18405382
3-[[2-cyclohexyl-5-(2-cyclohexylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405616
5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 18405508
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 18405708
5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
CID 18405662
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-fluorophenyl)-1H-imidazole-4-carbonyl]amino]propanoic acid
CID 18405622
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
5-[2-(1-adamantyl)ethyl]-2-piperidin-2-yl-1H-imidazole-4-carboxamide
CID 141021575

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid (CID 139925010) is 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The InChIKey is IBSPMNHMNRTLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c30-22-7-6-21(28(35)36)13-24(22)32-27(34)25-23(31-26(33-25)20-4-2-1-3-5-20)8-9-29-14-17-10-18(15-29)12-19(11-17)16-29/h6-7,13,17-20H,1-5,8-12,14-16H2,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 493.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 139925010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).