[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate

C20H18F2N2O4 — CID 55421802

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O4/c1-11(18(25)24-17-8-7-14(21)10-16(17)22)28-20(27)13-3-2-4-15(9-13)23-19(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,23,26)(H,24,25)
InChIKeyQUMJQMRJQUXJQO-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.50
Rot. Bonds6

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 55421802) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
PubChem CID55421802
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O4/c1-11(18(25)24-17-8-7-14(21)10-16(17)22)28-20(27)13-3-2-4-15(9-13)23-19(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,23,26)(H,24,25)
InChIKeyQUMJQMRJQUXJQO-UHFFFAOYSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 55418395
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate (CID 55421802) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate is CC(OC(=O)c1cccc(NC(=O)C2CC2)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is QUMJQMRJQUXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-11(18(25)24-17-8-7-14(21)10-16(17)22)28-20(27)13-3-2-4-15(9-13)23-19(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,23,26)(H,24,25).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 388.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 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] 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 55421802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).