[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate

C21H23F2NO3 — CID 46622818

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)C(=O)Nc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C21H23F2NO3/c1-4-13(2)18(15-9-6-5-7-10-15)21(26)27-14(3)20(25)24-19-16(22)11-8-12-17(19)23/h5-14,18H,4H2,1-3H3,(H,24,25)
InChIKeyDSEPRKOODAIHDR-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.66
Rot. Bonds7

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate (PubChem CID 46622818) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
PubChem CID46622818
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OC(C)C(=O)Nc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C21H23F2NO3/c1-4-13(2)18(15-9-6-5-7-10-15)21(26)27-14(3)20(25)24-19-16(22)11-8-12-17(19)23/h5-14,18H,4H2,1-3H3,(H,24,25)
InChIKeyDSEPRKOODAIHDR-UHFFFAOYSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 55422375
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8970674
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935711
N-(2,6-difluorophenyl)-2-methoxy-2-phenylacetamide
CID 2955946
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737888
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
(2R)-2-(benzhydrylamino)-N-(2,6-difluorophenyl)propanamide
CID 9445859

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate (CID 46622818) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OC(C)C(=O)Nc1c(F)cccc1F)c1ccccc1.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
The InChIKey is DSEPRKOODAIHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-4-13(2)18(15-9-6-5-7-10-15)21(26)27-14(3)20(25)24-19-16(22)11-8-12-17(19)23/h5-14,18H,4H2,1-3H3,(H,24,25).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate has a molecular weight of 375.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 46622818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).