2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide

C21H26F3N3O2 — CID 55560590

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)16-2-1-3-17(7-16)26-27-19(29)12-25-18(28)11-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,26H,4-6,8-12H2,(H,25,28)(H,27,29)
InChIKeySJOJDCDWSVATIT-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.87
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide (PubChem CID 55560590) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide
PubChem CID55560590
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2/c22-21(23,24)16-2-1-3-17(7-16)26-27-19(29)12-25-18(28)11-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,26H,4-6,8-12H2,(H,25,28)(H,27,29)
InChIKeySJOJDCDWSVATIT-UHFFFAOYSA-N
XLogP3.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide
CID 31872240
2-(1-adamantyl)-N-[2-(3-bromoanilino)-2-oxoethyl]acetamide
CID 9341253
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
(E)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 56519511
2-(1-adamantyl)-N-[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl]acetamide
CID 9401804
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013755
2-(1-adamantyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 7601341
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
2-(1-adamantyl)-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]acetamide
CID 4820820
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
2-(1-adamantyl)-N-[2-[2-(1-methylpyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]acetamide
CID 17445132
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide (CID 55560590) is 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide?
The InChIKey is SJOJDCDWSVATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c22-21(23,24)16-2-1-3-17(7-16)26-27-19(29)12-25-18(28)11-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,26H,4-6,8-12H2,(H,25,28)(H,27,29).
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide has a molecular weight of 409.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide is sourced from PubChem (CID 55560590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).