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

C22H26ClFN2O4 — CID 4798956

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H26ClFN2O4/c1-12(20(28)26-18-3-2-16(24)7-17(18)23)30-19(27)11-25-21(29)22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,25,29)(H,26,28)
InChIKeyHQQNXCVUPWFJDA-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.68
Rot. Bonds6

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

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 4798956) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID4798956
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H26ClFN2O4/c1-12(20(28)26-18-3-2-16(24)7-17(18)23)30-19(27)11-25-21(29)22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,25,29)(H,26,28)
InChIKeyHQQNXCVUPWFJDA-UHFFFAOYSA-N
XLogP3.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2477227
2-[[Cyclohexyl(oxo)methyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester
CID 2547325
2-[[Cyclohexyl(oxo)methyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester
CID 35647030
[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 2999833
(2-Anilino-2-oxoethyl) 2-(adamantane-1-carbonylamino)acetate
CID 5152125
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 4833870
[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4998204
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 5140869
(3r,5r,7r)-N-((3-(3-chlorophenyl)-2-oxooxazolidin-5-yl)methyl)adamantane-1-carboxamide
CID 16921012
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2078237
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2417969
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547355

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 4798956) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is HQQNXCVUPWFJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c1-12(20(28)26-18-3-2-16(24)7-17(18)23)30-19(27)11-25-21(29)22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 436.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 4798956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).