2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

C27H31F5N2O6 — CID 75202606

About 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 75202606) has the molecular formula C27H31F5N2O6 and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 75202606
• Molecular Formula: C27H31F5N2O6
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.21
• IUPAC Name: 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](F)C[C@@H]4CC(=O)O)cc3)C(C)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30F2N2O4.C2HF3O2/c1-16-14-28(23-13-21(32-2)7-8-22(23)27)10-9-24(16)33-20-5-3-18(4-6-20)29-15-17(26)11-19(29)12-25(30)31;3-2(4,5)1(6)7/h3-8,13,16-17,19,24H,9-12,14-15H2,1-2H3,(H,30,31);(H,6,7)/t16?,17-,19-,24?;/m1./s1
• InChIKey: HIOQFNQABAHGRS-SYBJAXOKSA-N
• XLogP: 5.15
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 75202606) is 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](F)C[C@@H]4CC(=O)O)cc3)C(C)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HIOQFNQABAHGRS-SYBJAXOKSA-N. The full InChI is InChI=1S/C25H30F2N2O4.C2HF3O2/c1-16-14-28(23-13-21(32-2)7-8-22(23)27)10-9-24(16)33-20-5-3-18(4-6-20)29-15-17(26)11-19(29)12-25(30)31;3-2(4,5)1(6)7/h3-8,13,16-17,19,24H,9-12,14-15H2,1-2H3,(H,30,31);(H,6,7)/t16?,17-,19-,24?;/m1./s1.

What are the key properties of 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75202606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).