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

C22H24ClF3N2O3 — CID 24598999

IUPAC2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N2O3/c1-14(2)19(28-20(29)17-5-3-4-6-18(17)23)21(30)27-11-15-7-9-16(10-8-15)12-31-13-22(24,25)26/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyJWNCTVIMCBBCIA-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.49
Rot. Bonds9

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

2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 24598999) has the molecular formula C22H24ClF3N2O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID24598999
Molecular FormulaC22H24ClF3N2O3
Molecular Weight456.89 g/mol
Exact Mass456.14
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N2O3/c1-14(2)19(28-20(29)17-5-3-4-6-18(17)23)21(30)27-11-15-7-9-16(10-8-15)12-31-13-22(24,25)26/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyJWNCTVIMCBBCIA-UHFFFAOYSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 46699905
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[3-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxobutan-2-yl]benzamide
CID 55567492
5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246099
2-chloro-N-[1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 18165007
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 4796988
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
3-amino-2-methyl-3-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 119699216
2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 24598999) is 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is JWNCTVIMCBBCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O3/c1-14(2)19(28-20(29)17-5-3-4-6-18(17)23)21(30)27-11-15-7-9-16(10-8-15)12-31-13-22(24,25)26/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 456.89 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 24598999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).