5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid

C31H32F3N3O3 — CID 57293555

IUPAC5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1-c1ncc(C(=O)c2c(C(=O)O)cc(CCC34CC5CC(CC(N)(C5)C3)C4)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-21(17)27-36-15-24(37-27)26(38)25-22(28(39)40)9-18(10-23(25)31(32,33)34)6-7-29-11-19-8-20(12-29)14-30(35,13-19)16-29/h2-5,9-10,15,19-20H,6-8,11-14,16,35H2,1H3,(H,36,37)(H,39,40)
InChIKeyFUINLKKCEBDPHK-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.56
Rot. Bonds7

About 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid

5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 57293555) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid
PubChem CID57293555
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1-c1ncc(C(=O)c2c(C(=O)O)cc(CCC34CC5CC(CC(N)(C5)C3)C4)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-21(17)27-36-15-24(37-27)26(38)25-22(28(39)40)9-18(10-23(25)31(32,33)34)6-7-29-11-19-8-20(12-29)14-30(35,13-19)16-29/h2-5,9-10,15,19-20H,6-8,11-14,16,35H2,1H3,(H,36,37)(H,39,40)
InChIKeyFUINLKKCEBDPHK-UHFFFAOYSA-N
XLogP6.56
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11679213
4''-(2-(5-phenyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46882061
3-(2-{1-[3-(Biphenyl-4-yl)propanoyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)benzoic acid
CID 52949696
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 9958621
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
CID 18405542
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405695
3-[2-[(1S)-1-[[2-(dimethylamino)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
CID 67268205
5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-(trifluoromethyl)benzoic acid
CID 68274028
4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid
CID 117671927
4-[[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methyl]benzoic acid
CID 141377215
3-[2-(2-fluorophenyl)-1H-imidazol-5-yl]benzoic acid
CID 166571377

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid (CID 57293555) is 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid is Cc1ccccc1-c1ncc(C(=O)c2c(C(=O)O)cc(CCC34CC5CC(CC(N)(C5)C3)C4)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is FUINLKKCEBDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-21(17)27-36-15-24(37-27)26(38)25-22(28(39)40)9-18(10-23(25)31(32,33)34)6-7-29-11-19-8-20(12-29)14-30(35,13-19)16-29/h2-5,9-10,15,19-20H,6-8,11-14,16,35H2,1H3,(H,36,37)(H,39,40).
What are the key properties of 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid?
5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 551.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-1-adamantyl)ethyl]-2-[2-(2-methylphenyl)-1H-imidazole-5-carbonyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 57293555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).