[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

C20H14ClFN2O3 — CID 2646722

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C20H14ClFN2O3/c21-17-11-6-14(12-23-17)20(26)27-18(13-4-2-1-3-5-13)19(25)24-16-9-7-15(22)8-10-16/h1-12,18H,(H,24,25)/t18-/m1/s1
InChIKeyYTWGREJQICUUNG-GOSISDBHSA-N
MW384.79 g/mol
LogP4.41
Rot. Bonds5

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2646722) has the molecular formula C20H14ClFN2O3 and a molecular weight of 384.79 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
PubChem CID2646722
Molecular FormulaC20H14ClFN2O3
Molecular Weight384.79 g/mol
Exact Mass384.07
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C20H14ClFN2O3/c21-17-11-6-14(12-23-17)20(26)27-18(13-4-2-1-3-5-13)19(25)24-16-9-7-15(22)8-10-16/h1-12,18H,(H,24,25)/t18-/m1/s1
InChIKeyYTWGREJQICUUNG-GOSISDBHSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(carbamoylamino)benzoate
CID 42971872
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chloropyridine-2-carboxylate
CID 8904885
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320929
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017831
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
CID 154573595
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (CID 2646722) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccc(Cl)nc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is YTWGREJQICUUNG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14ClFN2O3/c21-17-11-6-14(12-23-17)20(26)27-18(13-4-2-1-3-5-13)19(25)24-16-9-7-15(22)8-10-16/h1-12,18H,(H,24,25)/t18-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 384.79 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).