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

C26H25F3N2O3 — CID 45138918

IUPAC2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H25F3N2O3/c1-2-31(24(32)11-8-18-6-4-3-5-7-18)17-21-14-22(26(27,28)29)9-10-23(21)20-12-19(13-25(33)34)15-30-16-20/h3-7,9-10,12,14-16H,2,8,11,13,17H2,1H3,(H,33,34)
InChIKeySXHFECPVYZWLGK-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.38
Rot. Bonds9

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

2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138918) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138918
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H25F3N2O3/c1-2-31(24(32)11-8-18-6-4-3-5-7-18)17-21-14-22(26(27,28)29)9-10-23(21)20-12-19(13-25(33)34)15-30-16-20/h3-7,9-10,12,14-16H,2,8,11,13,17H2,1H3,(H,33,34)
InChIKeySXHFECPVYZWLGK-UHFFFAOYSA-N
XLogP5.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138918) is 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is SXHFECPVYZWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-2-31(24(32)11-8-18-6-4-3-5-7-18)17-21-14-22(26(27,28)29)9-10-23(21)20-12-19(13-25(33)34)15-30-16-20/h3-7,9-10,12,14-16H,2,8,11,13,17H2,1H3,(H,33,34).
What are the key properties of 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 470.49 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).