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

C29H22ClF3N2O4 — CID 22237520

IUPAC2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(Cl)c2)cc(C(=O)NCCc2ccccn2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22ClF3N2O4/c30-22-8-4-6-19(14-22)25-16-20(28(38)35-12-10-23-9-1-2-11-34-23)15-24(27(25)39-17-26(36)37)18-5-3-7-21(13-18)29(31,32)33/h1-9,11,13-16H,10,12,17H2,(H,35,38)(H,36,37)
InChIKeyXWPADMSTGAPOAR-UHFFFAOYSA-N
MW554.95 g/mol
LogP6.52
Rot. Bonds9

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

2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 22237520) has the molecular formula C29H22ClF3N2O4 and a molecular weight of 554.95 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID22237520
Molecular FormulaC29H22ClF3N2O4
Molecular Weight554.95 g/mol
Exact Mass554.12
IUPAC Name2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(Cl)c2)cc(C(=O)NCCc2ccccn2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H22ClF3N2O4/c30-22-8-4-6-19(14-22)25-16-20(28(38)35-12-10-23-9-1-2-11-34-23)15-24(27(25)39-17-26(36)37)18-5-3-7-21(13-18)29(31,32)33/h1-9,11,13-16H,10,12,17H2,(H,35,38)(H,36,37)
InChIKeyXWPADMSTGAPOAR-UHFFFAOYSA-N
XLogP6.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 22237520) is 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is O=C(O)COc1c(-c2cccc(Cl)c2)cc(C(=O)NCCc2ccccn2)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is XWPADMSTGAPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N2O4/c30-22-8-4-6-19(14-22)25-16-20(28(38)35-12-10-23-9-1-2-11-34-23)15-24(27(25)39-17-26(36)37)18-5-3-7-21(13-18)29(31,32)33/h1-9,11,13-16H,10,12,17H2,(H,35,38)(H,36,37).
What are the key properties of 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 554.95 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 22237520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).