2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid

C24H21F3N2O3 — CID 68614924

IUPAC2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)c1ccccc1
InChIInChI=1S/C24H21F3N2O3/c1-2-29(23(32)17-6-4-3-5-7-17)15-18-14-19(24(25,26)27)8-9-20(18)21-12-16(10-11-28-21)13-22(30)31/h3-12,14H,2,13,15H2,1H3,(H,30,31)
InChIKeyJBNRQCIZPGGORD-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.06
Rot. Bonds7

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

2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid (PubChem CID 68614924) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
PubChem CID68614924
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)c1ccccc1
InChIInChI=1S/C24H21F3N2O3/c1-2-29(23(32)17-6-4-3-5-7-17)15-18-14-19(24(25,26)27)8-9-20(18)21-12-16(10-11-28-21)13-22(30)31/h3-12,14H,2,13,15H2,1H3,(H,30,31)
InChIKeyJBNRQCIZPGGORD-UHFFFAOYSA-N
XLogP5.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 70902048
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58148951
2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607321
2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 54672887
2-[5-[2-[[(2,4-dimethoxypyrimidine-5-carbonyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 67459166
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
CID 45138482
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid (CID 68614924) is 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccn1)C(=O)c1ccccc1.
What is the InChIKey of 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
The InChIKey is JBNRQCIZPGGORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-2-29(23(32)17-6-4-3-5-7-17)15-18-14-19(24(25,26)27)8-9-20(18)21-12-16(10-11-28-21)13-22(30)31/h3-12,14H,2,13,15H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid?
2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid has a molecular weight of 442.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 68614924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).