[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C21H24ClFN2O4 — CID 3971040

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN2O4/c22-16-6-15(23)1-2-17(16)25-18(26)11-29-19(27)10-24-20(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,28)(H,25,26)
InChIKeyBZYCHPFMLIMTKZ-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.29
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 3971040) has the molecular formula C21H24ClFN2O4 and a molecular weight of 422.88 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID3971040
Molecular FormulaC21H24ClFN2O4
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN2O4/c22-16-6-15(23)1-2-17(16)25-18(26)11-29-19(27)10-24-20(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,28)(H,25,26)
InChIKeyBZYCHPFMLIMTKZ-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617312
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360297
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4802522
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190927
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 55465499
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 41259667
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 34328308
N-[2-[2-(3-fluorophenoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 55980707
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 3971040) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is BZYCHPFMLIMTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4/c22-16-6-15(23)1-2-17(16)25-18(26)11-29-19(27)10-24-20(28)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,28)(H,25,26).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 422.88 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 3971040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).