2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C28H33F4N3O4 — CID 75202881

IUPAC2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C(CC)C2)c1
InChIInChI=1S/C28H33F4N3O4/c1-4-18-16-34(24-14-21(38-5-2)10-11-22(24)29)13-12-25(18)39-20-8-6-19(7-9-20)35-23(15-26(36)37)17(3)27(33-35)28(30,31)32/h6-11,14,17-18,23,25H,4-5,12-13,15-16H2,1-3H3,(H,36,37)
InChIKeyZUGPBRIPOXUMSD-UHFFFAOYSA-N
MW551.58 g/mol
LogP6.13
Rot. Bonds9

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

2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75202881) has the molecular formula C28H33F4N3O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID75202881
Molecular FormulaC28H33F4N3O4
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Name2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C(CC)C2)c1
InChIInChI=1S/C28H33F4N3O4/c1-4-18-16-34(24-14-21(38-5-2)10-11-22(24)29)13-12-25(18)39-20-8-6-19(7-9-20)35-23(15-26(36)37)17(3)27(33-35)28(30,31)32/h6-11,14,17-18,23,25H,4-5,12-13,15-16H2,1-3H3,(H,36,37)
InChIKeyZUGPBRIPOXUMSD-UHFFFAOYSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75202881) is 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-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-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)C(CC)C2)c1.
What is the InChIKey of 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is ZUGPBRIPOXUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O4/c1-4-18-16-34(24-14-21(38-5-2)10-11-22(24)29)13-12-25(18)39-20-8-6-19(7-9-20)35-23(15-26(36)37)17(3)27(33-35)28(30,31)32/h6-11,14,17-18,23,25H,4-5,12-13,15-16H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 551.58 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75202881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).