methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C25H29F6NO2 — CID 91545794

About methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 91545794) has the molecular formula C25H29F6NO2 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• PubChem CID: 91545794
• Molecular Formula: C25H29F6NO2
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.21
• IUPAC Name: methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• SMILES: C=C(C)C#C[C@@H](CCCC(F)(F)F)N1CC[C@H](CC(=O)OC)C[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H29F6NO2/c1-17(2)6-11-21(5-4-13-24(26,27)28)32-14-12-18(16-23(33)34-3)15-22(32)19-7-9-20(10-8-19)25(29,30)31/h7-10,18,21-22H,1,4-5,12-16H2,2-3H3/t18-,21+,22+/m0/s1
• InChIKey: BJHYWUGSRUEKSS-VLCRHTCISA-N
• XLogP: 6.70
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
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 methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 91545794) is methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is C=C(C)C#C[C@@H](CCCC(F)(F)F)N1CC[C@H](CC(=O)OC)C[C@@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The InChIKey is BJHYWUGSRUEKSS-VLCRHTCISA-N. The full InChI is InChI=1S/C25H29F6NO2/c1-17(2)6-11-21(5-4-13-24(26,27)28)32-14-12-18(16-23(33)34-3)15-22(32)19-7-9-20(10-8-19)25(29,30)31/h7-10,18,21-22H,1,4-5,12-16H2,2-3H3/t18-,21+,22+/m0/s1.

What are the key properties of methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 489.50 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 91545794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).