acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide

C31H36F8N2O2S — CID 143200766

About acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide

acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide (PubChem CID 143200766) has the molecular formula C31H36F8N2O2S and a molecular weight of 652.69 g/mol. Its IUPAC name is acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide.

Molecular Properties

• Compound Name: acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide
• PubChem CID: 143200766
• Molecular Formula: C31H36F8N2O2S
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.24
• IUPAC Name: acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide
• SMILES: C#C.CNC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S1CCC(N2CCC[C@@H](c3ccc(F)cc3F)C2)CC1
• InChI: InChI=1S/C16H21F2NOS.C13H13F6NO.C2H2/c17-13-3-4-15(16(18)10-13)12-2-1-7-19(11-12)14-5-8-21(20)9-6-14;1-11(2,10(21)20-3)7-4-8(12(14,15)16)6-9(5-7)13(17,18)19;1-2/h3-4,10,12,14H,1-2,5-9,11H2;4-6H,1-3H3,(H,20,21);1-2H/t12-,14?,21?;;/m1../s1
• InChIKey: GDRUZOVPMWFGNS-PRNDRPRMSA-N
• XLogP: 7.05
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide?

The IUPAC name of acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide (CID 143200766) is acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide.

What is the SMILES notation for acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide?

The canonical SMILES for acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide is C#C.CNC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S1CCC(N2CCC[C@@H](c3ccc(F)cc3F)C2)CC1.

What is the InChIKey of acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide?

The InChIKey is GDRUZOVPMWFGNS-PRNDRPRMSA-N. The full InChI is InChI=1S/C16H21F2NOS.C13H13F6NO.C2H2/c17-13-3-4-15(16(18)10-13)12-2-1-7-19(11-12)14-5-8-21(20)9-6-14;1-11(2,10(21)20-3)7-4-8(12(14,15)16)6-9(5-7)13(17,18)19;1-2/h3-4,10,12,14H,1-2,5-9,11H2;4-6H,1-3H3,(H,20,21);1-2H/t12-,14?,21?;;/m1../s1.

What are the key properties of acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide?

acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide has a molecular weight of 652.69 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide is sourced from PubChem (CID 143200766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).