3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid

C31H32F3N3O3 — CID 18405542

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cc(C(=O)O)cc(C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-24(17)27-36-25(6-7-30-14-18-8-19(15-30)10-20(9-18)16-30)26(37-27)28(38)35-23-12-21(29(39)40)11-22(13-23)31(32,33)34/h2-5,11-13,18-20H,6-10,14-16H2,1H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyNOVVOVZSSOHAPS-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.50
Rot. Bonds7

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 18405542) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID18405542
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cc(C(=O)O)cc(C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-24(17)27-36-25(6-7-30-14-18-8-19(15-30)10-20(9-18)16-30)26(37-27)28(38)35-23-12-21(29(39)40)11-22(13-23)31(32,33)34/h2-5,11-13,18-20H,6-10,14-16H2,1H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyNOVVOVZSSOHAPS-UHFFFAOYSA-N
XLogP7.50
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid (CID 18405542) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2cc(C(=O)O)cc(C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is NOVVOVZSSOHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-17-4-2-3-5-24(17)27-36-25(6-7-30-14-18-8-19(15-30)10-20(9-18)16-30)26(37-27)28(38)35-23-12-21(29(39)40)11-22(13-23)31(32,33)34/h2-5,11-13,18-20H,6-10,14-16H2,1H3,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 551.61 g/mol, XLogP of 7.50, 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-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 18405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).