methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C22H27F3N3O2+ — CID 8550192

IUPACmethyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H26F3N3O2/c1-12(2)15-8-6-7-13(3)21(15)27-22(30)14(4)28(5)11-18(29)26-17-10-9-16(23)19(24)20(17)25/h6-10,12,14H,11H2,1-5H3,(H,26,29)(H,27,30)/p+1/t14-/m1/s1
InChIKeyVZGZUPFIIAGGST-CQSZACIVSA-O
MW422.47 g/mol
LogP3.02
Rot. Bonds7

About methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8550192) has the molecular formula C22H27F3N3O2+ and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID8550192
Molecular FormulaC22H27F3N3O2+
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Namemethyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H26F3N3O2/c1-12(2)15-8-6-7-13(3)21(15)27-22(30)14(4)28(5)11-18(29)26-17-10-9-16(23)19(24)20(17)25/h6-10,12,14H,11H2,1-5H3,(H,26,29)(H,27,30)/p+1/t14-/m1/s1
InChIKeyVZGZUPFIIAGGST-CQSZACIVSA-O
XLogP3.02
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.02
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-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8767340
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8555304
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551035
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108954255
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113135276
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8554236

Frequently Asked Questions

What is the IUPAC name of methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8550192) is methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is VZGZUPFIIAGGST-CQSZACIVSA-O. The full InChI is InChI=1S/C22H26F3N3O2/c1-12(2)15-8-6-7-13(3)21(15)27-22(30)14(4)28(5)11-18(29)26-17-10-9-16(23)19(24)20(17)25/h6-10,12,14H,11H2,1-5H3,(H,26,29)(H,27,30)/p+1/t14-/m1/s1.
What are the key properties of methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 422.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8550192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).