(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide

C21H22F3N3O3 — CID 9286593

IUPAC(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-13(20(30)25-16-8-6-7-15(11-16)14(2)28)27(3)12-19(29)26-18-10-5-4-9-17(18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)/t13-/m0/s1
InChIKeySNAMBVVWELRIEF-ZDUSSCGKSA-N
MW421.42 g/mol
LogP3.81
Rot. Bonds7

About (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide

(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide (PubChem CID 9286593) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
PubChem CID9286593
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O3/c1-13(20(30)25-16-8-6-7-15(11-16)14(2)28)27(3)12-19(29)26-18-10-5-4-9-17(18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)/t13-/m0/s1
InChIKeySNAMBVVWELRIEF-ZDUSSCGKSA-N
XLogP3.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9037867
N-(3-cyanophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17425595
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27252118
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
N-(2-methoxyphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 17437130
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
N-(3-acetylphenyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109040680
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
N-(3-carbamothioylphenyl)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 43374980
2-[methyl-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 119913186

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide (CID 9286593) is (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?
The InChIKey is SNAMBVVWELRIEF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-13(20(30)25-16-8-6-7-15(11-16)14(2)28)27(3)12-19(29)26-18-10-5-4-9-17(18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,29)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?
(2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide has a molecular weight of 421.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide is sourced from PubChem (CID 9286593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).