2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C24H24F3N3O4 — CID 66606885

IUPAC2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cccn1
InChIInChI=1S/C24H24F3N3O4/c1-3-29(22(31)15-30-10-4-9-28-30)14-17-13-18(24(25,26)27)6-7-19(17)20-11-16(12-23(32)33)5-8-21(20)34-2/h4-11,13H,3,12,14-15H2,1-2H3,(H,32,33)
InChIKeyJXMZLICZTMUAKY-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.25
Rot. Bonds9

About 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66606885) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66606885
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cccn1
InChIInChI=1S/C24H24F3N3O4/c1-3-29(22(31)15-30-10-4-9-28-30)14-17-13-18(24(25,26)27)6-7-19(17)20-11-16(12-23(32)33)5-8-21(20)34-2/h4-11,13H,3,12,14-15H2,1-2H3,(H,32,33)
InChIKeyJXMZLICZTMUAKY-UHFFFAOYSA-N
XLogP4.25
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66606885) is 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1cccn1.
What is the InChIKey of 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is JXMZLICZTMUAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-29(22(31)15-30-10-4-9-28-30)14-17-13-18(24(25,26)27)6-7-19(17)20-11-16(12-23(32)33)5-8-21(20)34-2/h4-11,13H,3,12,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-(2-pyrazol-1-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).