[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C25H21ClFNO4 — CID 41039179

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESC[C@H](OC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClFNO4/c1-16(24(30)18-7-9-19(26)10-8-18)32-25(31)22(28-21-13-11-20(27)12-14-21)15-23(29)17-5-3-2-4-6-17/h2-14,16,22,28H,15H2,1H3/t16-,22+/m0/s1
InChIKeyLJPHGZFCDBZZDJ-KSFYIVLOSA-N
MW453.90 g/mol
LogP5.35
Rot. Bonds9

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 41039179) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID41039179
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESC[C@H](OC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClFNO4/c1-16(24(30)18-7-9-19(26)10-8-18)32-25(31)22(28-21-13-11-20(27)12-14-21)15-23(29)17-5-3-2-4-6-17/h2-14,16,22,28H,15H2,1H3/t16-,22+/m0/s1
InChIKeyLJPHGZFCDBZZDJ-KSFYIVLOSA-N
XLogP5.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
2-(4-chloroanilino)-3-(4-fluorophenyl)-1-phenylpentan-1-one
CID 135010165
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 70588424
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 41039179) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is C[C@H](OC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is LJPHGZFCDBZZDJ-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c1-16(24(30)18-7-9-19(26)10-8-18)32-25(31)22(28-21-13-11-20(27)12-14-21)15-23(29)17-5-3-2-4-6-17/h2-14,16,22,28H,15H2,1H3/t16-,22+/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 453.90 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 41039179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).