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

C19H17F2N3O4 — CID 55515980

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2N3O4/c1-11(18(26)22-17-12(20)6-5-7-13(17)21)28-16(25)10-24-15-9-4-3-8-14(15)23(2)19(24)27/h3-9,11H,10H2,1-2H3,(H,22,26)
InChIKeyZXZUEPSSHMIZRL-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.19
Rot. Bonds5

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

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 55515980) has the molecular formula C19H17F2N3O4 and a molecular weight of 389.36 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID55515980
Molecular FormulaC19H17F2N3O4
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2N3O4/c1-11(18(26)22-17-12(20)6-5-7-13(17)21)28-16(25)10-24-15-9-4-3-8-14(15)23(2)19(24)27/h3-9,11H,10H2,1-2H3,(H,22,26)
InChIKeyZXZUEPSSHMIZRL-UHFFFAOYSA-N
XLogP2.19
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 55506945
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 47018319
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316754
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55421646
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416666
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695635

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (CID 55515980) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is CC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is ZXZUEPSSHMIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4/c1-11(18(26)22-17-12(20)6-5-7-13(17)21)28-16(25)10-24-15-9-4-3-8-14(15)23(2)19(24)27/h3-9,11H,10H2,1-2H3,(H,22,26).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 389.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 55515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).