2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C24H15Cl2F6NO2S — CID 140638811

About 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 140638811) has the molecular formula C24H15Cl2F6NO2S and a molecular weight of 566.35 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 140638811
• Molecular Formula: C24H15Cl2F6NO2S
• Molecular Weight: 566.35 g/mol
• Exact Mass: 565.01
• IUPAC Name: 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(CSc1ccc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
• InChI: InChI=1S/C24H15Cl2F6NO2S/c25-14-7-13(8-15(26)9-14)19(24(30,31)32)10-20(34)17-5-6-21(18-4-2-1-3-16(17)18)36-11-22(35)33-12-23(27,28)29/h1-10H,11-12H2,(H,33,35)/b19-10+
• InChIKey: QTOQGFVNOCLYEI-VXLYETTFSA-N
• XLogP: 7.75
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.35
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 140638811) is 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1ccc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.

What is the InChIKey of 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is QTOQGFVNOCLYEI-VXLYETTFSA-N. The full InChI is InChI=1S/C24H15Cl2F6NO2S/c25-14-7-13(8-15(26)9-14)19(24(30,31)32)10-20(34)17-5-6-21(18-4-2-1-3-16(17)18)36-11-22(35)33-12-23(27,28)29/h1-10H,11-12H2,(H,33,35)/b19-10+.

What are the key properties of 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 566.35 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 140638811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).