methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C20H23F3N3O2+ — CID 9197703

IUPACmethyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-13(14-6-4-3-5-7-14)10-24-17(27)11-26(2)12-18(28)25-16-9-8-15(21)19(22)20(16)23/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1
InChIKeyLGOLDHKBYNCAGH-CYBMUJFWSA-O
MW394.42 g/mol
LogP1.48
Rot. Bonds8

About methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197703) has the molecular formula C20H23F3N3O2+ and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197703
Molecular FormulaC20H23F3N3O2+
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Namemethyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-13(14-6-4-3-5-7-14)10-24-17(27)11-26(2)12-18(28)25-16-9-8-15(21)19(22)20(16)23/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1
InChIKeyLGOLDHKBYNCAGH-CYBMUJFWSA-O
XLogP1.48
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]azanium
CID 9466761
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197745
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197703) is methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[C@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is LGOLDHKBYNCAGH-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(14-6-4-3-5-7-14)10-24-17(27)11-26(2)12-18(28)25-16-9-8-15(21)19(22)20(16)23/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,28)/p+1/t13-/m1/s1.
What are the key properties of methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 394.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).