7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one

C22H25F7N2O3S — CID 152844272

About 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one

7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one (PubChem CID 152844272) has the molecular formula C22H25F7N2O3S and a molecular weight of 530.51 g/mol. Its IUPAC name is 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one.

Molecular Properties

• Compound Name: 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one
• PubChem CID: 152844272
• Molecular Formula: C22H25F7N2O3S
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.15
• IUPAC Name: 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one
• SMILES: [H]/N=C(\C=C(N)C(F)(F)F)C(=O)CCCC1CC(C(C)(C)S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C22H25F7N2O3S/c1-20(2,35(33,34)16-9-14(21(24,25)26)8-15(23)10-16)13-6-12(7-13)4-3-5-18(32)17(30)11-19(31)22(27,28)29/h8-13,30H,3-7,31H2,1-2H3/b19-11?,30-17+
• InChIKey: LYEBCZJECOEYHJ-LQUIMNMZSA-N
• XLogP: 5.59
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one?

The IUPAC name of 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one (CID 152844272) is 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one.

What is the SMILES notation for 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one?

The canonical SMILES for 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)CCCC1CC(C(C)(C)S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one?

The InChIKey is LYEBCZJECOEYHJ-LQUIMNMZSA-N. The full InChI is InChI=1S/C22H25F7N2O3S/c1-20(2,35(33,34)16-9-14(21(24,25)26)8-15(23)10-16)13-6-12(7-13)4-3-5-18(32)17(30)11-19(31)22(27,28)29/h8-13,30H,3-7,31H2,1-2H3/b19-11?,30-17+.

What are the key properties of 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one?

7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one has a molecular weight of 530.51 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8,8,8-trifluoro-1-[3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-5-iminooct-6-en-4-one is sourced from PubChem (CID 152844272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).