3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide

C23H27F3N2O3 — CID 46699905

IUPAC3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)C(C)C)c1
InChIInChI=1S/C23H27F3N2O3/c1-15(2)20(28-21(29)19-6-4-5-16(3)11-19)22(30)27-12-17-7-9-18(10-8-17)13-31-14-23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyQIBIEYJTKBKGAD-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.14
Rot. Bonds9

About 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide

3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 46699905) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID46699905
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)C(C)C)c1
InChIInChI=1S/C23H27F3N2O3/c1-15(2)20(28-21(29)19-6-4-5-16(3)11-19)22(30)27-12-17-7-9-18(10-8-17)13-31-14-23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyQIBIEYJTKBKGAD-UHFFFAOYSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24598999
N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51316830
N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134023152
N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46425068
N-[2-oxo-1-phenyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 55502593
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-[(5-ethylthiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46476036
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 51391487
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 46699905) is 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is Cc1cccc(C(=O)NC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is QIBIEYJTKBKGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-15(2)20(28-21(29)19-6-4-5-16(3)11-19)22(30)27-12-17-7-9-18(10-8-17)13-31-14-23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 46699905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).