(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate

C34H36F3N3O4 — CID 87950914

IUPAC(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)OC(=O)C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C34H36F3N3O4/c1-20-5-2-3-8-26(20)30-39-27(11-12-33-17-22-13-23(18-33)15-24(14-22)19-33)29(40-30)31(42)38-25-7-4-6-21(16-25)9-10-28(41)44-32(43)34(35,36)37/h2-8,16,22-24H,9-15,17-19H2,1H3,(H,38,42)(H,39,40)
InChIKeyHOZXLXGHUCKVRU-UHFFFAOYSA-N
MW607.67 g/mol
LogP7.35
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate

(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate (PubChem CID 87950914) has the molecular formula C34H36F3N3O4 and a molecular weight of 607.67 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
PubChem CID87950914
Molecular FormulaC34H36F3N3O4
Molecular Weight607.67 g/mol
Exact Mass607.27
IUPAC Name(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)OC(=O)C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C34H36F3N3O4/c1-20-5-2-3-8-26(20)30-39-27(11-12-33-17-22-13-23(18-33)15-24(14-22)19-33)29(40-30)31(42)38-25-7-4-6-21(16-25)9-10-28(41)44-32(43)34(35,36)37/h2-8,16,22-24H,9-15,17-19H2,1H3,(H,38,42)(H,39,40)
InChIKeyHOZXLXGHUCKVRU-UHFFFAOYSA-N
XLogP7.35
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate (CID 87950914) is (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate is Cc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)OC(=O)C(F)(F)F)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate?
The InChIKey is HOZXLXGHUCKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O4/c1-20-5-2-3-8-26(20)30-39-27(11-12-33-17-22-13-23(18-33)15-24(14-22)19-33)29(40-30)31(42)38-25-7-4-6-21(16-25)9-10-28(41)44-32(43)34(35,36)37/h2-8,16,22-24H,9-15,17-19H2,1H3,(H,38,42)(H,39,40).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate?
(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate has a molecular weight of 607.67 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 87950914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).