methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C25H31F6NO2 — CID 88988035

About methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 88988035) has the molecular formula C25H31F6NO2 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• PubChem CID: 88988035
• Molecular Formula: C25H31F6NO2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.23
• IUPAC Name: methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN([C@H](C#CC(C)(C)C)CCC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C25H31F6NO2/c1-23(2,3)12-9-20(10-13-24(26,27)28)32-14-11-17(16-22(33)34-4)15-21(32)18-5-7-19(8-6-18)25(29,30)31/h5-8,17,20-21H,10-11,13-16H2,1-4H3/t17?,20-,21?/m1/s1
• InChIKey: HNFVJCVRAJEMDV-TWMPVWRBSA-N
• XLogP: 6.78
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	6.78
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-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 88988035) is methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)CC1CCN([C@H](C#CC(C)(C)C)CCC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The InChIKey is HNFVJCVRAJEMDV-TWMPVWRBSA-N. The full InChI is InChI=1S/C25H31F6NO2/c1-23(2,3)12-9-20(10-13-24(26,27)28)32-14-11-17(16-22(33)34-4)15-21(32)18-5-7-19(8-6-18)25(29,30)31/h5-8,17,20-21H,10-11,13-16H2,1-4H3/t17?,20-,21?/m1/s1.

What are the key properties of methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 491.52 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 88988035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).