2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

C24H21F3N2O4 — CID 45138919

IUPAC2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O
InChIInChI=1S/C24H21F3N2O4/c1-15(30)29(13-16-5-3-2-4-6-16)14-18-11-19(24(25,26)27)7-8-20(18)21-9-17(10-22(31)32)12-28-23(21)33/h2-9,11-12H,10,13-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyLVLNGJFEMTWLJP-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.24
Rot. Bonds7

About 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 45138919) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID45138919
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O
InChIInChI=1S/C24H21F3N2O4/c1-15(30)29(13-16-5-3-2-4-6-16)14-18-11-19(24(25,26)27)7-8-20(18)21-9-17(10-22(31)32)12-28-23(21)33/h2-9,11-12H,10,13-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyLVLNGJFEMTWLJP-UHFFFAOYSA-N
XLogP4.24
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid with MolForge

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Related Compounds

N-[(2-ethyl-6-methylphenyl)carbonyl]-4-[1,6-dimethyl-4-(trifluoromethyl)-2-oxo-3-pyridinyl]-L-phenylalanine
CID 69714759
N-[[2-(1-methylethyl)-6-methylphenyl]carbonyl]-4-[1,6-dimethyl-4-(trifluoromethyl)-2-oxo-3-pyridinyl]-L-phenylalanine
CID 69716544
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527690
N-(cyclohexylmethyl)-2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527694
(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127040585
2-{[3-({[2-(Trifluoromethyl)phenyl]methyl}carbamoyl)phenyl]methyl}butanoic acid
CID 127041523
(2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127041524
2-[[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042146
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxo-2H-isoquinolin-3-yl]pentanoic acid
CID 145965834
(S)-3-(2,4-dimethylbenzylamino)-2-(2-(3-(trifluoromethyl)benzamido)acetamido)propanoic acid
CID 10225909
2-[[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127040584

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (CID 45138919) is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid is CC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O.
What is the InChIKey of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is LVLNGJFEMTWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-15(30)29(13-16-5-3-2-4-6-16)14-18-11-19(24(25,26)27)7-8-20(18)21-9-17(10-22(31)32)12-28-23(21)33/h2-9,11-12H,10,13-14H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 458.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 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]-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 45138919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).