4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid

C34H35F3N2O4 — CID 67756296

IUPAC4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
SMILESCCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(CCC)c1
InChIInChI=1S/C34H35F3N2O4/c1-4-6-12-30-38-22(3)31(27-10-7-8-11-28(27)34(35,36)37)32(40)39(30)20-24-15-18-29(26(19-24)9-5-2)43-21-23-13-16-25(17-14-23)33(41)42/h7-8,10-11,13-19H,4-6,9,12,20-21H2,1-3H3,(H,41,42)
InChIKeyLMFITJGOECYSRP-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.86
Rot. Bonds12

About 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid

4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid (PubChem CID 67756296) has the molecular formula C34H35F3N2O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
PubChem CID67756296
Molecular FormulaC34H35F3N2O4
Molecular Weight592.66 g/mol
Exact Mass592.25
IUPAC Name4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
SMILESCCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(CCC)c1
InChIInChI=1S/C34H35F3N2O4/c1-4-6-12-30-38-22(3)31(27-10-7-8-11-28(27)34(35,36)37)32(40)39(30)20-24-15-18-29(26(19-24)9-5-2)43-21-23-13-16-25(17-14-23)33(41)42/h7-8,10-11,13-19H,4-6,9,12,20-21H2,1-3H3,(H,41,42)
InChIKeyLMFITJGOECYSRP-UHFFFAOYSA-N
XLogP7.86
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
CID 67757274
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990
2-hydroxy-1-(4-phenylmethoxy-3-propylphenyl)ethanone
CID 19910752
4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
CID 19349828
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid
CID 67153682
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid (CID 67756296) is 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid is CCCCc1nc(C)c(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(CCC)c1.
What is the InChIKey of 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid?
The InChIKey is LMFITJGOECYSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N2O4/c1-4-6-12-30-38-22(3)31(27-10-7-8-11-28(27)34(35,36)37)32(40)39(30)20-24-15-18-29(26(19-24)9-5-2)43-21-23-13-16-25(17-14-23)33(41)42/h7-8,10-11,13-19H,4-6,9,12,20-21H2,1-3H3,(H,41,42).
What are the key properties of 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid?
4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid has a molecular weight of 592.66 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 67756296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).