4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C33H41F3N6O2S — CID 167060862

About 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 167060862) has the molecular formula C33H41F3N6O2S and a molecular weight of 642.79 g/mol. Its IUPAC name is 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 167060862
• Molecular Formula: C33H41F3N6O2S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.30
• IUPAC Name: 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCN(CC1CCN(CCOc2ccc(CN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1)C1CCC1
• InChI: InChI=1S/C33H41F3N6O2S/c1-4-40(26-6-5-7-26)21-23-12-14-39(15-13-23)16-17-44-29-11-8-24(20-38-29)22-41-31(45)42(30(43)32(41,2)3)27-10-9-25(19-37)28(18-27)33(34,35)36/h8-11,18,20,23,26H,4-7,12-17,21-22H2,1-3H3
• InChIKey: MSMJWWLCVRFLIW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 75.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 167060862) is 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCN(CC1CCN(CCOc2ccc(CN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cn2)CC1)C1CCC1.

What is the InChIKey of 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MSMJWWLCVRFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O2S/c1-4-40(26-6-5-7-26)21-23-12-14-39(15-13-23)16-17-44-29-11-8-24(20-38-29)22-41-31(45)42(30(43)32(41,2)3)27-10-9-25(19-37)28(18-27)33(34,35)36/h8-11,18,20,23,26H,4-7,12-17,21-22H2,1-3H3.

What are the key properties of 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 642.79 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-[2-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]ethoxy]-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 167060862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).