[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

C27H24F3NO4 — CID 2935695

IUPAC[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1C
InChIInChI=1S/C27H24F3NO4/c1-17-12-13-20(16-18(17)2)25(34)26(19-8-4-3-5-9-19)35-24(33)15-14-23(32)31-22-11-7-6-10-21(22)27(28,29)30/h3-13,16,26H,14-15H2,1-2H3,(H,31,32)
InChIKeyMJGGVUOTLQBAJQ-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.21
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (PubChem CID 2935695) has the molecular formula C27H24F3NO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
PubChem CID2935695
Molecular FormulaC27H24F3NO4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1C
InChIInChI=1S/C27H24F3NO4/c1-17-12-13-20(16-18(17)2)25(34)26(19-8-4-3-5-9-19)35-24(33)15-14-23(32)31-22-11-7-6-10-21(22)27(28,29)30/h3-13,16,26H,14-15H2,1-2H3,(H,31,32)
InChIKeyMJGGVUOTLQBAJQ-UHFFFAOYSA-N
XLogP6.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2066871
[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126185459
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331010
4-(3,4-dimethylphenyl)-4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 41369771
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9426763
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 126183364
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 55390247
3-(2-methoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 17034567
3-(2-ethoxyanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109039806
2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9393079
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate (CID 2935695) is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
The InChIKey is MJGGVUOTLQBAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4/c1-17-12-13-20(16-18(17)2)25(34)26(19-8-4-3-5-9-19)35-24(33)15-14-23(32)31-22-11-7-6-10-21(22)27(28,29)30/h3-13,16,26H,14-15H2,1-2H3,(H,31,32).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate?
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate has a molecular weight of 483.49 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 2935695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).