2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C26H28F3NO3 — CID 59337173

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESO=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H28F3NO3/c27-26(28,29)33-22-8-6-16(7-9-22)15-30-23(31)14-25(19-4-2-1-3-5-19)20-10-17-11-21(25)13-18(12-20)24(17)32/h1-9,17-18,20-21,24,32H,10-15H2,(H,30,31)
InChIKeyJYABBVNYBLLZRG-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.96
Rot. Bonds6

About 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 59337173) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID59337173
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESO=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H28F3NO3/c27-26(28,29)33-22-8-6-16(7-9-22)15-30-23(31)14-25(19-4-2-1-3-5-19)20-10-17-11-21(25)13-18(12-20)24(17)32/h1-9,17-18,20-21,24,32H,10-15H2,(H,30,31)
InChIKeyJYABBVNYBLLZRG-UHFFFAOYSA-N
XLogP4.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 59337173) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is JYABBVNYBLLZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3/c27-26(28,29)33-22-8-6-16(7-9-22)15-30-23(31)14-25(19-4-2-1-3-5-19)20-10-17-11-21(25)13-18(12-20)24(17)32/h1-9,17-18,20-21,24,32H,10-15H2,(H,30,31).
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 459.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 59337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).