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

C25H23F3N2O3 — CID 45138629

IUPAC2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H23F3N2O3/c1-2-30(23(31)11-17-6-4-3-5-7-17)16-20-13-21(25(26,27)28)8-9-22(20)19-10-18(12-24(32)33)14-29-15-19/h3-10,13-15H,2,11-12,16H2,1H3,(H,32,33)
InChIKeyOAGPVPHEQXNYMJ-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.99
Rot. Bonds8

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

2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 45138629) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID45138629
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H23F3N2O3/c1-2-30(23(31)11-17-6-4-3-5-7-17)16-20-13-21(25(26,27)28)8-9-22(20)19-10-18(12-24(32)33)14-29-15-19/h3-10,13-15H,2,11-12,16H2,1H3,(H,32,33)
InChIKeyOAGPVPHEQXNYMJ-UHFFFAOYSA-N
XLogP4.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 45138629) is 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cncc(CC(=O)O)c1)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is OAGPVPHEQXNYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-2-30(23(31)11-17-6-4-3-5-7-17)16-20-13-21(25(26,27)28)8-9-22(20)19-10-18(12-24(32)33)14-29-15-19/h3-10,13-15H,2,11-12,16H2,1H3,(H,32,33).
What are the key properties of 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 456.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).