3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid

C32H31F3N4O5 — CID 141321732

IUPAC3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)[nH]c(=O)n2)cc1)(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C32H31F3N4O5/c1-31(29(40)41,44-26-13-9-24(10-14-26)32(33,34)35)20-22-7-11-25(12-8-22)43-28-19-27(36-30(42)37-28)39-17-15-38(16-18-39)21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,40,41)(H,36,37,42)
InChIKeyLOHXTOBEWQSGKG-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.37
Rot. Bonds10

About 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid

3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 141321732) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID141321732
Molecular FormulaC32H31F3N4O5
Molecular Weight608.62 g/mol
Exact Mass608.22
IUPAC Name3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)[nH]c(=O)n2)cc1)(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C32H31F3N4O5/c1-31(29(40)41,44-26-13-9-24(10-14-26)32(33,34)35)20-22-7-11-25(12-8-22)43-28-19-27(36-30(42)37-28)39-17-15-38(16-18-39)21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,40,41)(H,36,37,42)
InChIKeyLOHXTOBEWQSGKG-UHFFFAOYSA-N
XLogP5.37
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid with MolForge

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Related Compounds

3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493245
3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613014
3-[4-[2-amino-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493248
3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 25261937
ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate
CID 59493239
3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613897
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
CID 42168373
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3867916

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid (CID 141321732) is 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)[nH]c(=O)n2)cc1)(Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is LOHXTOBEWQSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c1-31(29(40)41,44-26-13-9-24(10-14-26)32(33,34)35)20-22-7-11-25(12-8-22)43-28-19-27(36-30(42)37-28)39-17-15-38(16-18-39)21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,40,41)(H,36,37,42).
What are the key properties of 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid?
3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 608.62 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 141321732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).