(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide

C21H22F3N3O4 — CID 31390162

IUPAC(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3N3O4/c1-13(20(30)26-17-6-4-15(5-7-17)14(2)28)27(3)12-19(29)25-16-8-10-18(11-9-16)31-21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1
InChIKeyXDDKLDJGGXUCKP-ZDUSSCGKSA-N
MW437.42 g/mol
LogP3.69
Rot. Bonds8

About (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide

(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide (PubChem CID 31390162) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide
PubChem CID31390162
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3N3O4/c1-13(20(30)26-17-6-4-15(5-7-17)14(2)28)27(3)12-19(29)25-16-8-10-18(11-9-16)31-21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1
InChIKeyXDDKLDJGGXUCKP-ZDUSSCGKSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370235
N-(4-acetamidophenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]acetamide
CID 31390122
N-(4-tert-butylphenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 17438079
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
2-[(2-anilino-2-oxoethyl)-methylamino]-N-(4-methoxyphenyl)propanamide
CID 86979725
2-[[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366251
(2R)-N-(4-bromophenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 7993669
2-[methyl-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8642528
2-[methyl-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8710734
2-[(3-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 47007628
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide (CID 31390162) is (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide?
The InChIKey is XDDKLDJGGXUCKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-13(20(30)26-17-6-4-15(5-7-17)14(2)28)27(3)12-19(29)25-16-8-10-18(11-9-16)31-21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide?
(2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide has a molecular weight of 437.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]propanamide is sourced from PubChem (CID 31390162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).