ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile

C56H81F3N4O7S — CID 153330133

About ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile

ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 153330133) has the molecular formula C56H81F3N4O7S and a molecular weight of 1011.35 g/mol. Its IUPAC name is ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile
• PubChem CID: 153330133
• Molecular Formula: C56H81F3N4O7S
• Molecular Weight: 1011.35 g/mol
• Exact Mass: 1010.58
• IUPAC Name: ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile
• SMILES: CC.CC.CC1CCC(=O)NC1=O.CCCC(=O)C(C)(C)N(C=S)c1ccc(CCCCOCCOCCCCCNc2cccc(C(=O)C(C)CC)c2C=O)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H54N2O5S.C9H6F3N.C6H9NO2.2C2H6/c1-6-14-35(41)37(4,5)39(28-45)31-20-18-30(19-21-31)15-9-12-24-44-26-25-43-23-11-8-10-22-38-34-17-13-16-32(33(34)27-40)36(42)29(3)7-2;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-4-2-3-5(8)7-6(4)9;2*1-2/h13,16-21,27-29,38H,6-12,14-15,22-26H2,1-5H3;2-4H,1H3;4H,2-3H2,1H3,(H,7,8,9);2*1-2H3
• InChIKey: DNBWXYDWMGNQAM-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 154.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.35
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile?

The IUPAC name of ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile (CID 153330133) is ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile is CC.CC.CC1CCC(=O)NC1=O.CCCC(=O)C(C)(C)N(C=S)c1ccc(CCCCOCCOCCCCCNc2cccc(C(=O)C(C)CC)c2C=O)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile?

The InChIKey is DNBWXYDWMGNQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O5S.C9H6F3N.C6H9NO2.2C2H6/c1-6-14-35(41)37(4,5)39(28-45)31-20-18-30(19-21-31)15-9-12-24-44-26-25-43-23-11-8-10-22-38-34-17-13-16-32(33(34)27-40)36(42)29(3)7-2;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-4-2-3-5(8)7-6(4)9;2*1-2/h13,16-21,27-29,38H,6-12,14-15,22-26H2,1-5H3;2-4H,1H3;4H,2-3H2,1H3,(H,7,8,9);2*1-2H3.

What are the key properties of ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile?

ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 1011.35 g/mol, XLogP of 13.27, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[4-[4-[2-[5-[2-formyl-3-(2-methylbutanoyl)anilino]pentoxy]ethoxy]butyl]phenyl]-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;3-methylpiperidine-2,6-dione;4-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153330133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).