ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H21F7N2OS — CID 168898169

About ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 168898169) has the molecular formula C21H21F7N2OS and a molecular weight of 482.47 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 168898169
• Molecular Formula: C21H21F7N2OS
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.13
• IUPAC Name: ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC.O=C(N1CCc2ccc(SNC(c3ccc(F)cc3)C(F)(F)F)cc2C1)C(F)(F)F
• InChI: InChI=1S/C19H15F7N2OS.C2H6/c20-14-4-1-12(2-5-14)16(18(21,22)23)27-30-15-6-3-11-7-8-28(10-13(11)9-15)17(29)19(24,25)26;1-2/h1-6,9,16,27H,7-8,10H2;1-2H3
• InChIKey: IYOZGCQARCMKKI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 168898169) is ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC.O=C(N1CCc2ccc(SNC(c3ccc(F)cc3)C(F)(F)F)cc2C1)C(F)(F)F.

What is the InChIKey of ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is IYOZGCQARCMKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N2OS.C2H6/c20-14-4-1-12(2-5-14)16(18(21,22)23)27-30-15-6-3-11-7-8-28(10-13(11)9-15)17(29)19(24,25)26;1-2/h1-6,9,16,27H,7-8,10H2;1-2H3.

What are the key properties of ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 482.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 168898169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).