[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate

C20H20ClFN2O4 — CID 55379997

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
SMILESCC(CC(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c1-12(23-20(27)14-6-4-3-5-7-14)10-18(25)28-13(2)19(26)24-17-9-8-15(22)11-16(17)21/h3-9,11-13H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySRCUKAYNQHVAJF-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.56
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate (PubChem CID 55379997) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
PubChem CID55379997
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
SMILESCC(CC(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c1-12(23-20(27)14-6-4-3-5-7-14)10-18(25)28-13(2)19(26)24-17-9-8-15(22)11-16(17)21/h3-9,11-13H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySRCUKAYNQHVAJF-UHFFFAOYSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-benzamidobutanoate
CID 46819587
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882159
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819689
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984660
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
N-[4-(2,4-difluoroanilino)-4-oxobutan-2-yl]benzamide
CID 51195160
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate (CID 55379997) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate is CC(CC(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The InChIKey is SRCUKAYNQHVAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-12(23-20(27)14-6-4-3-5-7-14)10-18(25)28-13(2)19(26)24-17-9-8-15(22)11-16(17)21/h3-9,11-13H,10H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate has a molecular weight of 406.84 g/mol, XLogP of 3.56, 7 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] 3-benzamidobutanoate is sourced from PubChem (CID 55379997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).