3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide

C23H18Cl3F6NO — CID 90227227

IUPAC3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C23H18Cl3F6NO/c24-18-8-15(9-19(25)21(18)26)17(23(30,31)32)6-2-12-1-5-16-13(7-12)3-4-14(16)11-33-20(34)10-22(27,28)29/h1-2,5-9,14,17H,3-4,10-11H2,(H,33,34)/b6-2+
InChIKeyNEEPKJYELLMZKA-QHHAFSJGSA-N
MW544.75 g/mol
LogP8.10
Rot. Bonds6

About 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide

3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide (PubChem CID 90227227) has the molecular formula C23H18Cl3F6NO and a molecular weight of 544.75 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide
PubChem CID90227227
Molecular FormulaC23H18Cl3F6NO
Molecular Weight544.75 g/mol
Exact Mass543.04
IUPAC Name3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C23H18Cl3F6NO/c24-18-8-15(9-19(25)21(18)26)17(23(30,31)32)6-2-12-1-5-16-13(7-12)3-4-14(16)11-33-20(34)10-22(27,28)29/h1-2,5-9,14,17H,3-4,10-11H2,(H,33,34)/b6-2+
InChIKeyNEEPKJYELLMZKA-QHHAFSJGSA-N
XLogP8.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide (CID 90227227) is 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide is O=C(CC(F)(F)F)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide?
The InChIKey is NEEPKJYELLMZKA-QHHAFSJGSA-N. The full InChI is InChI=1S/C23H18Cl3F6NO/c24-18-8-15(9-19(25)21(18)26)17(23(30,31)32)6-2-12-1-5-16-13(7-12)3-4-14(16)11-33-20(34)10-22(27,28)29/h1-2,5-9,14,17H,3-4,10-11H2,(H,33,34)/b6-2+.
What are the key properties of 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide?
3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide has a molecular weight of 544.75 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]propanamide is sourced from PubChem (CID 90227227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).