2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C25H27F4N3O4 — CID 123879660

About 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 123879660) has the molecular formula C25H27F4N3O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 123879660
• Molecular Formula: C25H27F4N3O4
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: COc1ccc(F)c(N2CCCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C2)c1
• InChI: InChI=1S/C25H27F4N3O4/c1-15-21(13-23(33)34)32(30-24(15)25(27,28)29)16-5-7-17(8-6-16)36-19-4-3-11-31(14-19)22-12-18(35-2)9-10-20(22)26/h5-10,12,15,19,21H,3-4,11,13-14H2,1-2H3,(H,33,34)
• InChIKey: OGAFMBFNUSGTQS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 123879660) is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

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

The canonical SMILES for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(F)c(N2CCCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C2)c1.

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

The InChIKey is OGAFMBFNUSGTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O4/c1-15-21(13-23(33)34)32(30-24(15)25(27,28)29)16-5-7-17(8-6-16)36-19-4-3-11-31(14-19)22-12-18(35-2)9-10-20(22)26/h5-10,12,15,19,21H,3-4,11,13-14H2,1-2H3,(H,33,34).

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

2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 509.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 123879660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).