[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

C22H19F3N2O3 — CID 7847109

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C22H19F3N2O3/c1-4-15-11(2)18(13-7-5-6-8-16(13)26-15)22(29)30-12(3)21(28)27-17-10-9-14(23)19(24)20(17)25/h5-10,12H,4H2,1-3H3,(H,27,28)/t12-/m0/s1
InChIKeyANTZMZGFRHLTRS-LBPRGKRZSA-N
MW416.40 g/mol
LogP4.71
Rot. Bonds5

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 7847109) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID7847109
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C22H19F3N2O3/c1-4-15-11(2)18(13-7-5-6-8-16(13)26-15)22(29)30-12(3)21(28)27-17-10-9-14(23)19(24)20(17)25/h5-10,12H,4H2,1-3H3,(H,27,28)/t12-/m0/s1
InChIKeyANTZMZGFRHLTRS-LBPRGKRZSA-N
XLogP4.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.71
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] 2-ethyl-3-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847110
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8908112
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 41323417
(1-amino-1-oxopropan-2-yl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 3941582
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907857
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847117
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2091899

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 7847109) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is ANTZMZGFRHLTRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-4-15-11(2)18(13-7-5-6-8-16(13)26-15)22(29)30-12(3)21(28)27-17-10-9-14(23)19(24)20(17)25/h5-10,12H,4H2,1-3H3,(H,27,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 4.71, 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] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 7847109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).