3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

C23H27F3N2O2 — CID 18112807

IUPAC3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-22(2,3)17-12-9-16(10-13-17)11-14-21(30)28(4)15-20(29)27-19-8-6-5-7-18(19)23(24,25)26/h5-10,12-13H,11,14-15H2,1-4H3,(H,27,29)
InChIKeyMMQMLXIURVQUDE-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.03
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 18112807) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID18112807
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-22(2,3)17-12-9-16(10-13-17)11-14-21(30)28(4)15-20(29)27-19-8-6-5-7-18(19)23(24,25)26/h5-10,12-13H,11,14-15H2,1-4H3,(H,27,29)
InChIKeyMMQMLXIURVQUDE-UHFFFAOYSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
3-cyclohexyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 18274940
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-thiophen-2-ylbutanamide
CID 18112770
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-[(2-benzylsulfanylacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24981104
N-methyl-4-(5-methylthiophen-2-yl)-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9428704
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9426763
2-[methyl-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 119913186
2-[[2-(benzenesulfonyl)acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112779762
3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19220927
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-piperidin-1-ylacetamide
CID 27100580

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (CID 18112807) is 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is MMQMLXIURVQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-22(2,3)17-12-9-16(10-13-17)11-14-21(30)28(4)15-20(29)27-19-8-6-5-7-18(19)23(24,25)26/h5-10,12-13H,11,14-15H2,1-4H3,(H,27,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 420.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 18112807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).