methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C22H27F3N3O2+ — CID 8709925

IUPACmethyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-14(2)11-18(15-7-5-4-6-8-15)27-20(30)13-28(3)12-19(29)26-17-10-9-16(23)21(24)22(17)25/h4-10,14,18H,11-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t18-/m0/s1
InChIKeyRRPYULXIRODGPZ-SFHVURJKSA-O
MW422.47 g/mol
LogP2.46
Rot. Bonds9

About methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8709925) has the molecular formula C22H27F3N3O2+ and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID8709925
Molecular FormulaC22H27F3N3O2+
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Namemethyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-14(2)11-18(15-7-5-4-6-8-15)27-20(30)13-28(3)12-19(29)26-17-10-9-16(23)21(24)22(17)25/h4-10,14,18H,11-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t18-/m0/s1
InChIKeyRRPYULXIRODGPZ-SFHVURJKSA-O
XLogP2.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium with MolForge

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Related Compounds

methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8555821
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8645928
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8709925) is methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is RRPYULXIRODGPZ-SFHVURJKSA-O. The full InChI is InChI=1S/C22H26F3N3O2/c1-14(2)11-18(15-7-5-4-6-8-15)27-20(30)13-28(3)12-19(29)26-17-10-9-16(23)21(24)22(17)25/h4-10,14,18H,11-13H2,1-3H3,(H,26,29)(H,27,30)/p+1/t18-/m0/s1.
What are the key properties of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 422.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8709925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).