[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate

C18H16F3NO3 — CID 7654630

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO3/c1-11(25-15(23)10-7-12-5-3-2-4-6-12)18(24)22-14-9-8-13(19)16(20)17(14)21/h2-6,8-9,11H,7,10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyZKXFVKKJQUKJEJ-LLVKDONJSA-N
MW351.32 g/mol
LogP3.61
Rot. Bonds6

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate (PubChem CID 7654630) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
PubChem CID7654630
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO3/c1-11(25-15(23)10-7-12-5-3-2-4-6-12)18(24)22-14-9-8-13(19)16(20)17(14)21/h2-6,8-9,11H,7,10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyZKXFVKKJQUKJEJ-LLVKDONJSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132745
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913382
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806551
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate (CID 7654630) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate is C[C@@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate?
The InChIKey is ZKXFVKKJQUKJEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11(25-15(23)10-7-12-5-3-2-4-6-12)18(24)22-14-9-8-13(19)16(20)17(14)21/h2-6,8-9,11H,7,10H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate has a molecular weight of 351.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate is sourced from PubChem (CID 7654630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).