2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C23H23F8NO2 — CID 59145990

About 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 59145990) has the molecular formula C23H23F8NO2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• PubChem CID: 59145990
• Molecular Formula: C23H23F8NO2
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• SMILES: C=C(C)C#C[C@H](CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H23F8NO2/c1-14(2)3-8-17(9-10-22(26,27)28)32-12-11-21(24,25)18(13-19(33)34)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,1,9-13H2,2H3,(H,33,34)/t17-,18-,20?/m1/s1
• InChIKey: UWZKWUYHBKXLCL-KUBVQFIISA-N
• XLogP: 6.47
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	6.47
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,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 59145990) is 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is C=C(C)C#C[C@H](CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The InChIKey is UWZKWUYHBKXLCL-KUBVQFIISA-N. The full InChI is InChI=1S/C23H23F8NO2/c1-14(2)3-8-17(9-10-22(26,27)28)32-12-11-21(24,25)18(13-19(33)34)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,1,9-13H2,2H3,(H,33,34)/t17-,18-,20?/m1/s1.

What are the key properties of 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 497.43 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59145990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).