2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H32F3NO3 — CID 24780864

About 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 24780864) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 24780864
• Molecular Formula: C26H32F3NO3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.23
• IUPAC Name: 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: C=C(C)C#C[C@H](CC1CCOCC1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H32F3NO3/c1-18(2)3-8-23(15-19-10-13-33-14-11-19)30-12-9-20(17-25(31)32)16-24(30)21-4-6-22(7-5-21)26(27,28)29/h4-7,19-20,23-24H,1,9-17H2,2H3,(H,31,32)/t20-,23-,24+/m1/s1
• InChIKey: XHNFANAQDFMAME-HUVFLSCGSA-N
• XLogP: 5.70
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 24780864) is 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)C#C[C@H](CC1CCOCC1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is XHNFANAQDFMAME-HUVFLSCGSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-18(2)3-8-23(15-19-10-13-33-14-11-19)30-12-9-20(17-25(31)32)16-24(30)21-4-6-22(7-5-21)26(27,28)29/h4-7,19-20,23-24H,1,9-17H2,2H3,(H,31,32)/t20-,23-,24+/m1/s1.

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

2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 463.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).