3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C23H18Cl3F6NO — CID 89308792

About 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 89308792) has the molecular formula C23H18Cl3F6NO and a molecular weight of 544.75 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
• PubChem CID: 89308792
• Molecular Formula: C23H18Cl3F6NO
• Molecular Weight: 544.75 g/mol
• Exact Mass: 543.04
• IUPAC Name: 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
• SMILES: O=C(CC(F)(F)F)NC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C23H18Cl3F6NO/c24-17-9-14(10-18(25)21(17)26)16(23(30,31)32)7-5-12-4-6-15-13(8-12)2-1-3-19(15)33-20(34)11-22(27,28)29/h4-10,16,19H,1-3,11H2,(H,33,34)/b7-5+
• InChIKey: UWDFPOVWHKUFFB-FNORWQNLSA-N
• XLogP: 8.45
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 89308792) is 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is O=C(CC(F)(F)F)NC1CCCc2cc(/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-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?

The InChIKey is UWDFPOVWHKUFFB-FNORWQNLSA-N. The full InChI is InChI=1S/C23H18Cl3F6NO/c24-17-9-14(10-18(25)21(17)26)16(23(30,31)32)7-5-12-4-6-15-13(8-12)2-1-3-19(15)33-20(34)11-22(27,28)29/h4-10,16,19H,1-3,11H2,(H,33,34)/b7-5+.

What are the key properties of 3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?

3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 544.75 g/mol, XLogP of 8.45, 5 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-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 89308792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).