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

C18H15F3N2O4 — CID 7949869

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H15F3N2O4/c1-9(17(25)23-14-8-7-13(19)15(20)16(14)21)27-18(26)11-3-5-12(6-4-11)22-10(2)24/h3-9H,1-2H3,(H,22,24)(H,23,25)/t9-/m1/s1
InChIKeyMDQJUYWUUKTOEU-SECBINFHSA-N
MW380.32 g/mol
LogP3.25
Rot. Bonds5

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate (PubChem CID 7949869) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
PubChem CID7949869
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H15F3N2O4/c1-9(17(25)23-14-8-7-13(19)15(20)16(14)21)27-18(26)11-3-5-12(6-4-11)22-10(2)24/h3-9H,1-2H3,(H,22,24)(H,23,25)/t9-/m1/s1
InChIKeyMDQJUYWUUKTOEU-SECBINFHSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate (CID 7949869) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate?
The InChIKey is MDQJUYWUUKTOEU-SECBINFHSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-9(17(25)23-14-8-7-13(19)15(20)16(14)21)27-18(26)11-3-5-12(6-4-11)22-10(2)24/h3-9H,1-2H3,(H,22,24)(H,23,25)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate has a molecular weight of 380.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7949869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).