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

C30H30F3N3O3 — CID 18405695

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)23-7-2-1-6-22(23)26-35-24(8-9-29-14-17-10-18(15-29)12-19(11-17)16-29)25(36-26)27(37)34-21-5-3-4-20(13-21)28(38)39/h1-7,13,17-19H,8-12,14-16H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyFWKGVNTZIXEWLN-UHFFFAOYSA-N
MW537.58 g/mol
LogP7.20
Rot. Bonds7

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

3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 18405695) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID18405695
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H30F3N3O3/c31-30(32,33)23-7-2-1-6-22(23)26-35-24(8-9-29-14-17-10-18(15-29)12-19(11-17)16-29)25(36-26)27(37)34-21-5-3-4-20(13-21)28(38)39/h1-7,13,17-19H,8-12,14-16H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyFWKGVNTZIXEWLN-UHFFFAOYSA-N
XLogP7.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 57.20
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-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 18405695) is 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3C(F)(F)F)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is FWKGVNTZIXEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c31-30(32,33)23-7-2-1-6-22(23)26-35-24(8-9-29-14-17-10-18(15-29)12-19(11-17)16-29)25(36-26)27(37)34-21-5-3-4-20(13-21)28(38)39/h1-7,13,17-19H,8-12,14-16H2,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 537.58 g/mol, XLogP of 7.20, 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-(trifluoromethyl)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18405695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).