2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C23H25F6NO2 — CID 59201210

About 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201210) has the molecular formula C23H25F6NO2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 59201210
• Molecular Formula: C23H25F6NO2
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.18
• IUPAC Name: 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: C=C(C)C#C[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H25F6NO2/c1-15(2)3-8-19(9-11-22(24,25)26)30-12-10-16(14-21(31)32)13-20(30)17-4-6-18(7-5-17)23(27,28)29/h4-7,16,19-20H,1,9-14H2,2H3,(H,31,32)/t16-,19-,20+/m1/s1
• InChIKey: GVFIBMKIHWCARI-AHRSYUTCSA-N
• XLogP: 6.22
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201210) is 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)C#C[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is GVFIBMKIHWCARI-AHRSYUTCSA-N. The full InChI is InChI=1S/C23H25F6NO2/c1-15(2)3-8-19(9-11-22(24,25)26)30-12-10-16(14-21(31)32)13-20(30)17-4-6-18(7-5-17)23(27,28)29/h4-7,16,19-20H,1,9-14H2,2H3,(H,31,32)/t16-,19-,20+/m1/s1.

What are the key properties of 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 461.45 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).