Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate

C₃₄H₄₃F₃N₆O₄S — CID 154945036

About Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate

Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 154945036) has the molecular formula C₃₄H₄₃F₃N₆O₄S and a molecular weight of 688.82 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 154945036
• Molecular Formula: C₃₄H₄₃F₃N₆O₄S
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.30
• IUPAC Name: tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O[C@H](C)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C34H43F3N6O4S/c1-10-23-13-24(43-30(48)42(29(44)33(43,8)9)25-14-26(34(35,36)37)27(15-38)39-16-25)11-12-28(23)46-22(4)19-40-17-20(2)41(21(3)18-40)31(45)47-32(5,6)7/h11-14,16,20-22H,10,17-19H2,1-9H3/t20-,21-,22-/m1/s1
• InChIKey: ITZBMYGHIWGBFO-YPAWHYETSA-N
• XLogP: 6.55
• TPSA: 102.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate (CID 154945036) is tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1O[C@H](C)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is ITZBMYGHIWGBFO-YPAWHYETSA-N. The full InChI is InChI=1S/C34H43F3N6O4S/c1-10-23-13-24(43-30(48)42(29(44)33(43,8)9)25-14-26(34(35,36)37)27(15-38)39-16-25)11-12-28(23)46-22(4)19-40-17-20(2)41(21(3)18-40)31(45)47-32(5,6)7/h11-14,16,20-22H,10,17-19H2,1-9H3/t20-,21-,22-/m1/s1.

What are the key properties of Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate?

Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 688.82 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,6R)-4-[(2R)-2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]propyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 154945036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154945036 — identifiers, structure, computed properties (public domain)

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