(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid

C29H25F3N2O4 — CID 40884433

IUPAC(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H25F3N2O4/c1-19-17-20(2)34-27(33-19)38-25(26(35)36)28(22-11-7-4-8-12-22,37-18-21-9-5-3-6-10-21)23-13-15-24(16-14-23)29(30,31)32/h3-17,25H,18H2,1-2H3,(H,35,36)/t25-,28-/m1/s1
InChIKeyIMVXNVDMMXRCTB-LEAFIULHSA-N
MW522.52 g/mol
LogP6.10
Rot. Bonds9

About (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 40884433) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID40884433
Molecular FormulaC29H25F3N2O4
Molecular Weight522.52 g/mol
Exact Mass522.18
IUPAC Name(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H25F3N2O4/c1-19-17-20(2)34-27(33-19)38-25(26(35)36)28(22-11-7-4-8-12-22,37-18-21-9-5-3-6-10-21)23-13-15-24(16-14-23)29(30,31)32/h3-17,25H,18H2,1-2H3,(H,35,36)/t25-,28-/m1/s1
InChIKeyIMVXNVDMMXRCTB-LEAFIULHSA-N
XLogP6.10
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(4-fluorophenyl)-3-phenyl-3-phenylmethoxypropanoic acid
CID 40919855
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
CID 25183811
(2S)-3-methoxy-2-[4-methyl-6-(trideuteriomethyl)pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 25217500
2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
CID 25183520
3-[2-carboxy-2-(4-methoxy-6-methylpyrimidin-2-yl)oxy-1,1-diphenylethoxy]-2,2-dimethylpropanoic acid
CID 23000154
3-benzyl-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-4-phenylbutanoic acid
CID 174746694
3-methoxy-2-[4-methoxy-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxy-3,3-diphenylpropanoic acid
CID 142653066
3-(4-fluorophenyl)-3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3-phenylpropanoic acid
CID 4263476
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
CID 139928470
2-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
CID 142161036
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 40884433) is (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@](OCc2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IMVXNVDMMXRCTB-LEAFIULHSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c1-19-17-20(2)34-27(33-19)38-25(26(35)36)28(22-11-7-4-8-12-22,37-18-21-9-5-3-6-10-21)23-13-15-24(16-14-23)29(30,31)32/h3-17,25H,18H2,1-2H3,(H,35,36)/t25-,28-/m1/s1.
What are the key properties of (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 522.52 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 40884433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).