2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide

C26H34F3N3O2 — CID 71262806

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N3O2/c27-26(28,29)22-4-2-1-3-21(22)17-31-5-7-32(8-6-31)24(34)16-30-23(33)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-4,18-20H,5-17H2,(H,30,33)
InChIKeyZJACJVCGSDAIBY-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.07
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 71262806) has the molecular formula C26H34F3N3O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
PubChem CID71262806
Molecular FormulaC26H34F3N3O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N3O2/c27-26(28,29)22-4-2-1-3-21(22)17-31-5-7-32(8-6-31)24(34)16-30-23(33)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-4,18-20H,5-17H2,(H,30,33)
InChIKeyZJACJVCGSDAIBY-UHFFFAOYSA-N
XLogP4.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide (CID 71262806) is 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is ZJACJVCGSDAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O2/c27-26(28,29)22-4-2-1-3-21(22)17-31-5-7-32(8-6-31)24(34)16-30-23(33)15-25-12-18-9-19(13-25)11-20(10-18)14-25/h1-4,18-20H,5-17H2,(H,30,33).
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 477.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 71262806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).