[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate

C22H18FN3O4 — CID 42971872

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18FN3O4/c23-16-8-12-17(13-9-16)25-20(27)19(14-4-2-1-3-5-14)30-21(28)15-6-10-18(11-7-15)26-22(24)29/h1-13,19H,(H,25,27)(H3,24,26,29)
InChIKeyFLIZIBFTNQXEIA-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.85
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate (PubChem CID 42971872) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
PubChem CID42971872
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18FN3O4/c23-16-8-12-17(13-9-16)25-20(27)19(14-4-2-1-3-5-14)30-21(28)15-6-10-18(11-7-15)26-22(24)29/h1-13,19H,(H,25,27)(H3,24,26,29)
InChIKeyFLIZIBFTNQXEIA-UHFFFAOYSA-N
XLogP3.85
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320929
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
CID 154573595
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
4-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethoxy]benzamide
CID 8608028
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate (CID 42971872) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
The InChIKey is FLIZIBFTNQXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-16-8-12-17(13-9-16)25-20(27)19(14-4-2-1-3-5-14)30-21(28)15-6-10-18(11-7-15)26-22(24)29/h1-13,19H,(H,25,27)(H3,24,26,29).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate has a molecular weight of 407.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 42971872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).