N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C21H25F3N2O3S — CID 30221432

IUPACN-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25F3N2O3S/c1-5-19(16-10-9-14(2)15(3)11-16)25-20(27)13-26(30(4,28)29)18-8-6-7-17(12-18)21(22,23)24/h6-12,19H,5,13H2,1-4H3,(H,25,27)/t19-/m1/s1
InChIKeyICODCDWXABISEY-LJQANCHMSA-N
MW442.50 g/mol
LogP4.36
Rot. Bonds7

About N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 30221432) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID30221432
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25F3N2O3S/c1-5-19(16-10-9-14(2)15(3)11-16)25-20(27)13-26(30(4,28)29)18-8-6-7-17(12-18)21(22,23)24/h6-12,19H,5,13H2,1-4H3,(H,25,27)/t19-/m1/s1
InChIKeyICODCDWXABISEY-LJQANCHMSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666389
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133228876
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
N-[1-(2,5-dimethylphenyl)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43895754
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43902646
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191120
2-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28632681
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30222970

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 30221432) is N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is CC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is ICODCDWXABISEY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-5-19(16-10-9-14(2)15(3)11-16)25-20(27)13-26(30(4,28)29)18-8-6-7-17(12-18)21(22,23)24/h6-12,19H,5,13H2,1-4H3,(H,25,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 442.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 30221432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).