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

C26H30F4N2O4 — CID 171342065

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

2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 171342065) has the molecular formula C26H30F4N2O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 171342065
• Molecular Formula: C26H30F4N2O4
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• SMILES: COc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
• InChI: InChI=1S/C26H30F4N2O4/c1-16-14-31(23-13-21(35-2)7-8-22(23)27)10-9-24(16)36-20-5-3-18(4-6-20)32-15-17(26(28,29)30)11-19(32)12-25(33)34/h3-8,13,16-17,19,24H,9-12,14-15H2,1-2H3,(H,33,34)/t16-,17-,19-,24-/m1/s1
• InChIKey: MYICVWZVIWDARI-NRVVDZMSSA-N
• XLogP: 5.36
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	5.36
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)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 171342065) is 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1.

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

The InChIKey is MYICVWZVIWDARI-NRVVDZMSSA-N. The full InChI is InChI=1S/C26H30F4N2O4/c1-16-14-31(23-13-21(35-2)7-8-22(23)27)10-9-24(16)36-20-5-3-18(4-6-20)32-15-17(26(28,29)30)11-19(32)12-25(33)34/h3-8,13,16-17,19,24H,9-12,14-15H2,1-2H3,(H,33,34)/t16-,17-,19-,24-/m1/s1.

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

2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 510.53 g/mol, XLogP of 5.36, 7 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)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171342065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).