[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C22H26F3NO3 — CID 8013755

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F3NO3/c23-22(24,25)18-3-1-2-14(7-18)8-20(28)29-12-19(27)26-13-21-9-15-4-16(10-21)6-17(5-15)11-21/h1-3,7,15-17H,4-6,8-13H2,(H,26,27)
InChIKeyAWHIJKSJFQGSAU-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.12
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 8013755) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID8013755
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F3NO3/c23-22(24,25)18-3-1-2-14(7-18)8-20(28)29-12-19(27)26-13-21-9-15-4-16(10-21)6-17(5-15)11-21/h1-3,7,15-17H,4-6,8-13H2,(H,26,27)
InChIKeyAWHIJKSJFQGSAU-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 35564776
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013869
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-(4-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767549
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2338285
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355098
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 7995702
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16596009

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 8013755) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is AWHIJKSJFQGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c23-22(24,25)18-3-1-2-14(7-18)8-20(28)29-12-19(27)26-13-21-9-15-4-16(10-21)6-17(5-15)11-21/h1-3,7,15-17H,4-6,8-13H2,(H,26,27).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 409.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 8013755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).