2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid

C23H28F3N3O3 — CID 142503483

IUPAC2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(N2CC3(CC(O)C3)C2)c1C(F)(F)F
InChIInChI=1S/C23H28F3N3O3/c1-13-18(19(31)32)27-20(21(2,3)4)29(13)10-14-6-5-7-16(17(14)23(24,25)26)28-11-22(12-28)8-15(30)9-22/h5-7,15,30H,8-12H2,1-4H3,(H,31,32)
InChIKeyOXZMYAFROBQPMC-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.22
Rot. Bonds4

About 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid

2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 142503483) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
PubChem CID142503483
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(N2CC3(CC(O)C3)C2)c1C(F)(F)F
InChIInChI=1S/C23H28F3N3O3/c1-13-18(19(31)32)27-20(21(2,3)4)29(13)10-14-6-5-7-16(17(14)23(24,25)26)28-11-22(12-28)8-15(30)9-22/h5-7,15,30H,8-12H2,1-4H3,(H,31,32)
InChIKeyOXZMYAFROBQPMC-UHFFFAOYSA-N
XLogP4.22
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid (CID 142503483) is 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid is Cc1c(C(=O)O)nc(C(C)(C)C)n1Cc1cccc(N2CC3(CC(O)C3)C2)c1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is OXZMYAFROBQPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-13-18(19(31)32)27-20(21(2,3)4)29(13)10-14-6-5-7-16(17(14)23(24,25)26)28-11-22(12-28)8-15(30)9-22/h5-7,15,30H,8-12H2,1-4H3,(H,31,32).
What are the key properties of 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid?
2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[[3-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 142503483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).