[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

C21H14F3NO3 — CID 7725604

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C21H14F3NO3/c22-14-9-11-15(12-10-14)25-20(26)19(13-5-2-1-3-6-13)28-21(27)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26)/t19-/m0/s1
InChIKeyAVXZYYWVRDLJEJ-IBGZPJMESA-N
MW385.34 g/mol
LogP4.64
Rot. Bonds5

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (PubChem CID 7725604) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
PubChem CID7725604
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C21H14F3NO3/c22-14-9-11-15(12-10-14)25-20(26)19(13-5-2-1-3-6-13)28-21(27)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26)/t19-/m0/s1
InChIKeyAVXZYYWVRDLJEJ-IBGZPJMESA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate 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

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
CID 4802517
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320929
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (CID 7725604) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1c(F)cccc1F.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The InChIKey is AVXZYYWVRDLJEJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14F3NO3/c22-14-9-11-15(12-10-14)25-20(26)19(13-5-2-1-3-6-13)28-21(27)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26)/t19-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate has a molecular weight of 385.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 7725604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).