2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C27H29F6NO2 — CID 143215892

About 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 143215892) has the molecular formula C27H29F6NO2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 143215892
• Molecular Formula: C27H29F6NO2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)/C=C\C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H29F6NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(28,29)30)34-14-13-18(16-25(35)36)15-24(34)20-6-10-22(11-7-20)27(31,32)33/h3-12,17-18,23-24H,13-16H2,1-2H3,(H,35,36)/b12-3-/t18-,23?,24+/m1/s1
• InChIKey: SGTLJMGNTJRLCH-DIKLISGBSA-N
• XLogP: 7.91
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 143215892) is 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)/C=C\C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is SGTLJMGNTJRLCH-DIKLISGBSA-N. The full InChI is InChI=1S/C27H29F6NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(28,29)30)34-14-13-18(16-25(35)36)15-24(34)20-6-10-22(11-7-20)27(31,32)33/h3-12,17-18,23-24H,13-16H2,1-2H3,(H,35,36)/b12-3-/t18-,23?,24+/m1/s1.

What are the key properties of 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 513.52 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143215892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).