[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate

C18H17F3N2O3 — CID 8534193

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O3/c1-10(17(24)22-14-9-8-13(19)15(20)16(14)21)26-18(25)11-4-6-12(7-5-11)23(2)3/h4-10H,1-3H3,(H,22,24)/t10-/m0/s1
InChIKeyWLSKBFPHAYJQML-JTQLQIEISA-N
MW366.34 g/mol
LogP3.35
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate (PubChem CID 8534193) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
PubChem CID8534193
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O3/c1-10(17(24)22-14-9-8-13(19)15(20)16(14)21)26-18(25)11-4-6-12(7-5-11)23(2)3/h4-10H,1-3H3,(H,22,24)/t10-/m0/s1
InChIKeyWLSKBFPHAYJQML-JTQLQIEISA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(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
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(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
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate (CID 8534193) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate is C[C@H](OC(=O)c1ccc(N(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate?
The InChIKey is WLSKBFPHAYJQML-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-10(17(24)22-14-9-8-13(19)15(20)16(14)21)26-18(25)11-4-6-12(7-5-11)23(2)3/h4-10H,1-3H3,(H,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate has a molecular weight of 366.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 8534193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).