[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate

C19H18F3NO6 — CID 7394955

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H18F3NO6/c1-9(18(24)23-12-6-5-11(20)16(21)17(12)22)29-19(25)10-7-14(27-3)15(28-4)8-13(10)26-2/h5-9H,1-4H3,(H,23,24)/t9-/m1/s1
InChIKeyAMOPHMZBICNDRU-SECBINFHSA-N
MW413.35 g/mol
LogP3.31
Rot. Bonds7

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 7394955) has the molecular formula C19H18F3NO6 and a molecular weight of 413.35 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID7394955
Molecular FormulaC19H18F3NO6
Molecular Weight413.35 g/mol
Exact Mass413.11
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H18F3NO6/c1-9(18(24)23-12-6-5-11(20)16(21)17(12)22)29-19(25)10-7-14(27-3)15(28-4)8-13(10)26-2/h5-9H,1-4H3,(H,23,24)/t9-/m1/s1
InChIKeyAMOPHMZBICNDRU-SECBINFHSA-N
XLogP3.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 2,3,4-trimethoxybenzoate
CID 7758496
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[(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
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] 3-methoxy-4-propoxybenzoate
CID 7278224
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568137
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate (CID 7394955) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is AMOPHMZBICNDRU-SECBINFHSA-N. The full InChI is InChI=1S/C19H18F3NO6/c1-9(18(24)23-12-6-5-11(20)16(21)17(12)22)29-19(25)10-7-14(27-3)15(28-4)8-13(10)26-2/h5-9H,1-4H3,(H,23,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 413.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 7394955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).