2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide

C21H22ClF3N2O2 — CID 55328923

IUPAC2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2/c1-13(2)18(27-19(28)16-5-3-4-6-17(16)22)20(29)26-12-11-14-7-9-15(10-8-14)21(23,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyHSSIFHGDQCDYFJ-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.47
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide

2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide (PubChem CID 55328923) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
PubChem CID55328923
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2/c1-13(2)18(27-19(28)16-5-3-4-6-17(16)22)20(29)26-12-11-14-7-9-15(10-8-14)21(23,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyHSSIFHGDQCDYFJ-UHFFFAOYSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 34978740
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24598999
2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55894078
N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
CID 55659461
2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
CID 42937853
2-chloro-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111295818
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2,3-dichloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26594295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide (CID 55328923) is 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
The InChIKey is HSSIFHGDQCDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-13(2)18(27-19(28)16-5-3-4-6-17(16)22)20(29)26-12-11-14-7-9-15(10-8-14)21(23,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide has a molecular weight of 426.87 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55328923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).