2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H25ClF3NO2 — CID 91244462

About 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 91244462) has the molecular formula C26H25ClF3NO2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 91244462
• Molecular Formula: C26H25ClF3NO2
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.15
• IUPAC Name: 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: C=C(C)C#C[C@H](c1ccccc1Cl)N1CC[C@H](CC(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H25ClF3NO2/c1-17(2)7-12-23(21-5-3-4-6-22(21)27)31-14-13-18(16-25(32)33)15-24(31)19-8-10-20(11-9-19)26(28,29)30/h3-6,8-11,18,23-24H,1,13-16H2,2H3,(H,32,33)/t18-,23+,24+/m0/s1
• InChIKey: ULQCZBRIOZFGBA-NTUVXCKYSA-N
• XLogP: 6.91
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	6.91
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-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 91244462) is 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)C#C[C@H](c1ccccc1Cl)N1CC[C@H](CC(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is ULQCZBRIOZFGBA-NTUVXCKYSA-N. The full InChI is InChI=1S/C26H25ClF3NO2/c1-17(2)7-12-23(21-5-3-4-6-22(21)27)31-14-13-18(16-25(32)33)15-24(31)19-8-10-20(11-9-19)26(28,29)30/h3-6,8-11,18,23-24H,1,13-16H2,2H3,(H,32,33)/t18-,23+,24+/m0/s1.

What are the key properties of 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 475.94 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-1-[(1R)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 91244462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).