2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C28H27F8NO2 — CID 24963275

About 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 24963275) has the molecular formula C28H27F8NO2 and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• PubChem CID: 24963275
• Molecular Formula: C28H27F8NO2
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• SMILES: CC(C)(C)C#C[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H27F8NO2/c1-25(2,3)13-12-22(17-4-8-19(9-5-17)27(31,32)33)37-15-14-26(29,30)21(16-23(38)39)24(37)18-6-10-20(11-7-18)28(34,35)36/h4-11,21-22,24H,14-16H2,1-3H3,(H,38,39)/t21-,22-,24-/m1/s1
• InChIKey: XQTRPHYMWPUEAQ-CQOQZXRMSA-N
• XLogP: 7.99
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	7.99
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)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 24963275) is 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)C#C[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The InChIKey is XQTRPHYMWPUEAQ-CQOQZXRMSA-N. The full InChI is InChI=1S/C28H27F8NO2/c1-25(2,3)13-12-22(17-4-8-19(9-5-17)27(31,32)33)37-15-14-26(29,30)21(16-23(38)39)24(37)18-6-10-20(11-7-18)28(34,35)36/h4-11,21-22,24H,14-16H2,1-3H3,(H,38,39)/t21-,22-,24-/m1/s1.

What are the key properties of 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 561.51 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-1-[(1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24963275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).