3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C21H23F3N2O2 — CID 113135276

IUPAC3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N2O2/c1-12(2)15-7-5-6-13(3)21(15)25-18(28)10-11-26(14(4)27)17-9-8-16(22)19(23)20(17)24/h5-9,12H,10-11H2,1-4H3,(H,25,28)
InChIKeyCFTWRANAEATUDW-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.92
Rot. Bonds6

About 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide

3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 113135276) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID113135276
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)c1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N2O2/c1-12(2)15-7-5-6-13(3)21(15)25-18(28)10-11-26(14(4)27)17-9-8-16(22)19(23)20(17)24/h5-9,12H,10-11H2,1-4H3,(H,25,28)
InChIKeyCFTWRANAEATUDW-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 113135320
3-(N-acetyl-2,6-dimethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113124910
3-(N-acetyl-2,4-dimethoxyanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113130141
2-(N-acetyl-2,6-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113181475
3-(N,4-diacetylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113130872
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylphenyl)propanamide
CID 113135257
3-(N-acetyl-2,5-dimethoxyanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113130022
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120993
2-(N-acetyl-2,4-dichloroanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113179624
2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113165479
3-(N-acetyl-2,3-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113125073
3-[acetyl(1-phenylethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113118994

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 113135276) is 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is CFTWRANAEATUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-12(2)15-7-5-6-13(3)21(15)25-18(28)10-11-26(14(4)27)17-9-8-16(22)19(23)20(17)24/h5-9,12H,10-11H2,1-4H3,(H,25,28).
What are the key properties of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 392.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 113135276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).