2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid

C27H33F3N2O5 — CID 171352410

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

2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 171352410) has the molecular formula C27H33F3N2O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 171352410
• Molecular Formula: C27H33F3N2O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
• SMILES: CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
• InChI: InChI=1S/C27H33F3N2O5/c1-3-35-21-8-9-23(28)24(14-21)31-11-10-25(17(2)15-31)36-20-6-4-18(5-7-20)32-16-22(37-27(29)30)12-19(32)13-26(33)34/h4-9,14,17,19,22,25,27H,3,10-13,15-16H2,1-2H3,(H,33,34)/t17-,19-,22-,25-/m1/s1
• InChIKey: SGWOUDFBKVSCMD-VNRYTLISSA-N
• XLogP: 5.18
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (CID 171352410) is 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid.

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

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

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

The InChIKey is SGWOUDFBKVSCMD-VNRYTLISSA-N. The full InChI is InChI=1S/C27H33F3N2O5/c1-3-35-21-8-9-23(28)24(14-21)31-11-10-25(17(2)15-31)36-20-6-4-18(5-7-20)32-16-22(37-27(29)30)12-19(32)13-26(33)34/h4-9,14,17,19,22,25,27H,3,10-13,15-16H2,1-2H3,(H,33,34)/t17-,19-,22-,25-/m1/s1.

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

2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 522.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171352410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).