2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C28H31F8NO2 — CID 162582413

About 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 162582413) has the molecular formula C28H31F8NO2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 162582413
• Molecular Formula: C28H31F8NO2
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)CC[C@H](c1ccc(C(F)(F)C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H31F8NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(29,30)28(34,35)36)37-14-13-18(16-25(38)39)15-24(37)20-6-10-22(11-7-20)27(31,32)33/h4-11,17-18,23-24H,3,12-16H2,1-2H3,(H,38,39)/t18-,23-,24?/m1/s1
• InChIKey: JBIVZPIWEWERFJ-OTEJXCMMSA-N
• XLogP: 8.76
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 162582413) is 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](c1ccc(C(F)(F)C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is JBIVZPIWEWERFJ-OTEJXCMMSA-N. The full InChI is InChI=1S/C28H31F8NO2/c1-17(2)3-12-23(19-4-8-21(9-5-19)26(29,30)28(34,35)36)37-14-13-18(16-25(38)39)15-24(37)20-6-10-22(11-7-20)27(31,32)33/h4-11,17-18,23-24H,3,12-16H2,1-2H3,(H,38,39)/t18-,23-,24?/m1/s1.

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

2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 565.55 g/mol, XLogP of 8.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).