2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde

C26H35F3N2O2S — CID 159017718

About 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde

2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde (PubChem CID 159017718) has the molecular formula C26H35F3N2O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159017718
• Molecular Formula: C26H35F3N2O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCCN(CCO)C4)n3)ccc21.O=CC(F)(F)F
• InChI: InChI=1S/C24H34N2OS.C2HF3O/c1-23(2)9-10-24(3,4)20-14-17(7-8-19(20)23)21-16-28-22(25-21)18-6-5-11-26(15-18)12-13-27;3-2(4,5)1-6/h7-8,14,16,18,27H,5-6,9-13,15H2,1-4H3;1H
• InChIKey: JTHLWEGOSYNAJM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde (CID 159017718) is 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCCN(CCO)C4)n3)ccc21.O=CC(F)(F)F.

What is the InChIKey of 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde?

The InChIKey is JTHLWEGOSYNAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2OS.C2HF3O/c1-23(2)9-10-24(3,4)20-14-17(7-8-19(20)23)21-16-28-22(25-21)18-6-5-11-26(15-18)12-13-27;3-2(4,5)1-6/h7-8,14,16,18,27H,5-6,9-13,15H2,1-4H3;1H.

What are the key properties of 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde?

2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 496.64 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159017718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).