2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H24F3N3O2 — CID 9197781

IUPAC2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H24F3N3O2/c1-14(8-9-15-6-4-3-5-7-15)25-18(28)12-27(2)13-19(29)26-17-11-10-16(22)20(23)21(17)24/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyFIRJYGOIQHGDTE-AWEZNQCLSA-N
MW407.44 g/mol
LogP3.11
Rot. Bonds9

About 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9197781) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9197781
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H24F3N3O2/c1-14(8-9-15-6-4-3-5-7-15)25-18(28)12-27(2)13-19(29)26-17-11-10-16(22)20(23)21(17)24/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyFIRJYGOIQHGDTE-AWEZNQCLSA-N
XLogP3.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.11
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

2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]amino]acetamide
CID 18078875
2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
2-[[2-(2-acetylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197970
2-[[2-(3-ethylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197882
methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
CID 8550979
2-[methyl(2-pyridin-4-ylethyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 109001471
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 9199067
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 41193300
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[(4-bromophenyl)methyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 9040145

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 9197781) is 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C[C@@H](CCc1ccccc1)NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is FIRJYGOIQHGDTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-14(8-9-15-6-4-3-5-7-15)25-18(28)12-27(2)13-19(29)26-17-11-10-16(22)20(23)21(17)24/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,28)(H,26,29)/t14-/m0/s1.
What are the key properties of 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 407.44 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).