2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C26H30ClF3N4O4 — CID 75203129

About 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75203129) has the molecular formula C26H30ClF3N4O4 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 75203129
• Molecular Formula: C26H30ClF3N4O4
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.19
• IUPAC Name: 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: CCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C26H30ClF3N4O4/c1-4-37-23-11-21(19(27)13-31-23)33-10-9-22(15(2)14-33)38-18-7-5-17(6-8-18)34-20(12-24(35)36)16(3)25(32-34)26(28,29)30/h5-8,11,13,15-16,20,22H,4,9-10,12,14H2,1-3H3,(H,35,36)
• InChIKey: VJUGYTVYSZPUPZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75203129) is 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C(C)C2)c(Cl)cn1.

What is the InChIKey of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is VJUGYTVYSZPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4/c1-4-37-23-11-21(19(27)13-31-23)33-10-9-22(15(2)14-33)38-18-7-5-17(6-8-18)34-20(12-24(35)36)16(3)25(32-34)26(28,29)30/h5-8,11,13,15-16,20,22H,4,9-10,12,14H2,1-3H3,(H,35,36).

What are the key properties of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 555.00 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75203129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).