(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide

C22H26F3N3O2 — CID 8709944

IUPAC(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-4-15(16-8-6-5-7-9-16)12-26-22(30)14(2)28(3)13-19(29)27-18-11-10-17(23)20(24)21(18)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,30)(H,27,29)/t14-,15-/m1/s1
InChIKeyUDCWFFLOWMBORP-HUUCEWRRSA-N
MW421.46 g/mol
LogP3.67
Rot. Bonds9

About (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide

(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide (PubChem CID 8709944) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
PubChem CID8709944
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-4-15(16-8-6-5-7-9-16)12-26-22(30)14(2)28(3)13-19(29)27-18-11-10-17(23)20(24)21(18)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,30)(H,27,29)/t14-,15-/m1/s1
InChIKeyUDCWFFLOWMBORP-HUUCEWRRSA-N
XLogP3.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8594421
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
(2S)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8557644
(2S)-N,N-diethyl-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-2-phenylacetamide
CID 9043137
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8556267
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8556272
2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701
2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8712385
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide (CID 8709944) is (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide is CC[C@H](CNC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide?
The InChIKey is UDCWFFLOWMBORP-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-4-15(16-8-6-5-7-9-16)12-26-22(30)14(2)28(3)13-19(29)27-18-11-10-17(23)20(24)21(18)25/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,30)(H,27,29)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide?
(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide has a molecular weight of 421.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).