2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C24H21F3N2O3 — CID 45138774

IUPAC2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O3/c1-16(30)29(14-17-5-3-2-4-6-17)15-20-11-21(24(25,26)27)7-8-22(20)19-9-18(10-23(31)32)12-28-13-19/h2-9,11-13H,10,14-15H2,1H3,(H,31,32)
InChIKeyWBPHTXWTRIVNIJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.94
Rot. Bonds7

About 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138774) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138774
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1
InChIInChI=1S/C24H21F3N2O3/c1-16(30)29(14-17-5-3-2-4-6-17)15-20-11-21(24(25,26)27)7-8-22(20)19-9-18(10-23(31)32)12-28-13-19/h2-9,11-13H,10,14-15H2,1H3,(H,31,32)
InChIKeyWBPHTXWTRIVNIJ-UHFFFAOYSA-N
XLogP4.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138774) is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is WBPHTXWTRIVNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-16(30)29(14-17-5-3-2-4-6-17)15-20-11-21(24(25,26)27)7-8-22(20)19-9-18(10-23(31)32)12-28-13-19/h2-9,11-13H,10,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 442.44 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).