2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C33H36F4N2O4 — CID 171350056

About 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 171350056) has the molecular formula C33H36F4N2O4 and a molecular weight of 600.65 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 171350056
• Molecular Formula: C33H36F4N2O4
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.26
• IUPAC Name: 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• SMILES: CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](Cc3ccccc3)C2)c1
• InChI: InChI=1S/C33H36F4N2O4/c1-2-42-28-12-13-29(34)30(19-28)38-15-14-31(23(20-38)16-22-6-4-3-5-7-22)43-27-10-8-25(9-11-27)39-21-24(33(35,36)37)17-26(39)18-32(40)41/h3-13,19,23-24,26,31H,2,14-18,20-21H2,1H3,(H,40,41)/t23-,24-,26-,31-/m1/s1
• InChIKey: DEVYDAYANDDMLY-JCAGLCPKSA-N
• XLogP: 6.97
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 171350056) is 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](Cc3ccccc3)C2)c1.

What is the InChIKey of 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The InChIKey is DEVYDAYANDDMLY-JCAGLCPKSA-N. The full InChI is InChI=1S/C33H36F4N2O4/c1-2-42-28-12-13-29(34)30(19-28)38-15-14-31(23(20-38)16-22-6-4-3-5-7-22)43-27-10-8-25(9-11-27)39-21-24(33(35,36)37)17-26(39)18-32(40)41/h3-13,19,23-24,26,31H,2,14-18,20-21H2,1H3,(H,40,41)/t23-,24-,26-,31-/m1/s1.

What are the key properties of 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 600.65 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171350056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).