(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C23H24F2N4O5 — CID 118945257

IUPAC(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OCC(F)F)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C23H24F2N4O5/c1-14-3-5-16(6-4-14)12-28-21(26-17-7-9-18(10-8-17)34-13-19(24)25)27-22(32)29(23(28)33)11-15(2)20(30)31/h3-10,15,19H,11-13H2,1-2H3,(H,30,31)(H,26,27,32)/t15-/m0/s1
InChIKeyIMWCZOZNCPFSFE-HNNXBMFYSA-N
MW474.46 g/mol
LogP2.87
Rot. Bonds10

About (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 118945257) has the molecular formula C23H24F2N4O5 and a molecular weight of 474.46 g/mol. Its IUPAC name is (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID118945257
Molecular FormulaC23H24F2N4O5
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OCC(F)F)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C23H24F2N4O5/c1-14-3-5-16(6-4-14)12-28-21(26-17-7-9-18(10-8-17)34-13-19(24)25)27-22(32)29(23(28)33)11-15(2)20(30)31/h3-10,15,19H,11-13H2,1-2H3,(H,30,31)(H,26,27,32)/t15-/m0/s1
InChIKeyIMWCZOZNCPFSFE-HNNXBMFYSA-N
XLogP2.87
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
CID 162544397
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278222
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295424
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
(2S)-3-[4-[(6-cyclohexyloxy-3-pyridinyl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278561
methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945262
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 118945257) is (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is Cc1ccc(Cn2c(Nc3ccc(OCC(F)F)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is IMWCZOZNCPFSFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F2N4O5/c1-14-3-5-16(6-4-14)12-28-21(26-17-7-9-18(10-8-17)34-13-19(24)25)27-22(32)29(23(28)33)11-15(2)20(30)31/h3-10,15,19H,11-13H2,1-2H3,(H,30,31)(H,26,27,32)/t15-/m0/s1.
What are the key properties of (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 474.46 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118945257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).