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]propanamide

C22H16Cl3F6NO — CID 89306424

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]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]propanamide (PubChem CID 89306424) has the molecular formula C22H16Cl3F6NO and a molecular weight of 530.72 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]propanamide.

Molecular Properties

• Compound Name: 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]propanamide
• PubChem CID: 89306424
• Molecular Formula: C22H16Cl3F6NO
• Molecular Weight: 530.72 g/mol
• Exact Mass: 529.02
• IUPAC Name: 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]propanamide
• SMILES: O=C(CC(F)(F)F)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C22H16Cl3F6NO/c23-16-8-13(9-17(24)20(16)25)15(22(29,30)31)5-2-11-1-4-14-12(7-11)3-6-18(14)32-19(33)10-21(26,27)28/h1-2,4-5,7-9,15,18H,3,6,10H2,(H,32,33)/b5-2+
• InChIKey: PZMLNFAQQTXYKQ-GORDUTHDSA-N
• XLogP: 8.06
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	8.06
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-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]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]propanamide (CID 89306424) 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]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]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]propanamide is O=C(CC(F)(F)F)NC1CCc2cc(/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]propanamide?

The InChIKey is PZMLNFAQQTXYKQ-GORDUTHDSA-N. The full InChI is InChI=1S/C22H16Cl3F6NO/c23-16-8-13(9-17(24)20(16)25)15(22(29,30)31)5-2-11-1-4-14-12(7-11)3-6-18(14)32-19(33)10-21(26,27)28/h1-2,4-5,7-9,15,18H,3,6,10H2,(H,32,33)/b5-2+.

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]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]propanamide has a molecular weight of 530.72 g/mol, XLogP of 8.06, 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-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 89306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).