3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C21H21F3N2O3 — CID 166070243

IUPAC3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCc1cccc(C(=O)c2ccccc2NC(=O)C(NC(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C21H21F3N2O3/c1-12(2)17(26-20(29)21(22,23)24)19(28)25-16-10-5-4-9-15(16)18(27)14-8-6-7-13(3)11-14/h4-12,17H,1-3H3,(H,25,28)(H,26,29)
InChIKeySQNGFJZUZOTLPI-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.87
Rot. Bonds6

About 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 166070243) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID166070243
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCc1cccc(C(=O)c2ccccc2NC(=O)C(NC(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C21H21F3N2O3/c1-12(2)17(26-20(29)21(22,23)24)19(28)25-16-10-5-4-9-15(16)18(27)14-8-6-7-13(3)11-14/h4-12,17H,1-3H3,(H,25,28)(H,26,29)
InChIKeySQNGFJZUZOTLPI-UHFFFAOYSA-N
XLogP3.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dimethylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070234
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
2-[(3-methylbenzoyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 9172409
N-(4-chloro-2-methylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070249
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934154
N-[2-(2-benzoylanilino)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 166070237
(3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 55120964
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 166070243) is 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is Cc1cccc(C(=O)c2ccccc2NC(=O)C(NC(=O)C(F)(F)F)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is SQNGFJZUZOTLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-12(2)17(26-20(29)21(22,23)24)19(28)25-16-10-5-4-9-15(16)18(27)14-8-6-7-13(3)11-14/h4-12,17H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 406.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylbenzoyl)phenyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 166070243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).