[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

C18H17F2N3O4 — CID 55421623

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O4/c1-10(16(24)23-15-7-6-13(19)8-14(15)20)27-17(25)12-4-2-11(3-5-12)9-22-18(21)26/h2-8,10H,9H2,1H3,(H,23,24)(H3,21,22,26)
InChIKeyVRMXYWPETSEBFH-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.32
Rot. Bonds6

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 55421623) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID55421623
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O4/c1-10(16(24)23-15-7-6-13(19)8-14(15)20)27-17(25)12-4-2-11(3-5-12)9-22-18(21)26/h2-8,10H,9H2,1H3,(H,23,24)(H3,21,22,26)
InChIKeyVRMXYWPETSEBFH-UHFFFAOYSA-N
XLogP2.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 25387385
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8950941
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (CID 55421623) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is CC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is VRMXYWPETSEBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c1-10(16(24)23-15-7-6-13(19)8-14(15)20)27-17(25)12-4-2-11(3-5-12)9-22-18(21)26/h2-8,10H,9H2,1H3,(H,23,24)(H3,21,22,26).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 377.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 55421623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).