2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C30H25F3N2O5 — CID 22237490

IUPAC2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3cccc(C(F)(F)F)c3)c2OCC(=O)O)cc1
InChIInChI=1S/C30H25F3N2O5/c1-39-24-10-8-19(9-11-24)25-16-21(29(38)35-14-12-23-7-2-3-13-34-23)17-26(28(25)40-18-27(36)37)20-5-4-6-22(15-20)30(31,32)33/h2-11,13,15-17H,12,14,18H2,1H3,(H,35,38)(H,36,37)
InChIKeyFXPCEOHAVMQYKB-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.88
Rot. Bonds10

About 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 22237490) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID22237490
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Name2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3cccc(C(F)(F)F)c3)c2OCC(=O)O)cc1
InChIInChI=1S/C30H25F3N2O5/c1-39-24-10-8-19(9-11-24)25-16-21(29(38)35-14-12-23-7-2-3-13-34-23)17-26(28(25)40-18-27(36)37)20-5-4-6-22(15-20)30(31,32)33/h2-11,13,15-17H,12,14,18H2,1H3,(H,35,38)(H,36,37)
InChIKeyFXPCEOHAVMQYKB-UHFFFAOYSA-N
XLogP5.88
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 22237490) is 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is COc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3cccc(C(F)(F)F)c3)c2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is FXPCEOHAVMQYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-39-24-10-8-19(9-11-24)25-16-21(29(38)35-14-12-23-7-2-3-13-34-23)17-26(28(25)40-18-27(36)37)20-5-4-6-22(15-20)30(31,32)33/h2-11,13,15-17H,12,14,18H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 550.53 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 22237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).