[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

C20H24F3N2O+ — CID 8645928

IUPAC[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H23F3N2O/c1-12(2)11-17(14-7-5-4-6-8-14)24-13(3)20(26)25-16-10-9-15(21)18(22)19(16)23/h4-10,12-13,17,24H,11H2,1-3H3,(H,25,26)/p+1/t13-,17-/m0/s1
InChIKeyHPYHYZUZEWNQCJ-GUYCJALGSA-O
MW365.42 g/mol
LogP3.78
Rot. Bonds7

About [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 8645928) has the molecular formula C20H24F3N2O+ and a molecular weight of 365.42 g/mol. Its IUPAC name is [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID8645928
Molecular FormulaC20H24F3N2O+
Molecular Weight365.42 g/mol
Exact Mass365.18
IUPAC Name[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C20H23F3N2O/c1-12(2)11-17(14-7-5-4-6-8-14)24-13(3)20(26)25-16-10-9-15(21)18(22)19(16)23/h4-10,12-13,17,24H,11H2,1-3H3,(H,25,26)/p+1/t13-,17-/m0/s1
InChIKeyHPYHYZUZEWNQCJ-GUYCJALGSA-O
XLogP3.78
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(R)-furan-2-yl(phenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8755457
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
benzhydryl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]azanium
CID 2551581
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8646000
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 8645928) is [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is CC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is HPYHYZUZEWNQCJ-GUYCJALGSA-O. The full InChI is InChI=1S/C20H23F3N2O/c1-12(2)11-17(14-7-5-4-6-8-14)24-13(3)20(26)25-16-10-9-15(21)18(22)19(16)23/h4-10,12-13,17,24H,11H2,1-3H3,(H,25,26)/p+1/t13-,17-/m0/s1.
What are the key properties of [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 365.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 8645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).