2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid

C29H28F3N3O7 — CID 16722425

IUPAC2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OC(C)(C)C(=O)O)ccc1OCc1nc(-c2cnc(OC(C)C)nc2)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C29H28F3N3O7/c1-16(2)39-27-33-13-19(14-34-27)24-25(18-6-8-20(9-7-18)42-29(30,31)32)40-23(35-24)15-38-22-11-10-21(12-17(22)3)41-28(4,5)26(36)37/h6-14,16H,15H2,1-5H3,(H,36,37)
InChIKeyIWTCVYPMOOFXAV-UHFFFAOYSA-N
MW587.55 g/mol
LogP6.61
Rot. Bonds11

About 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid

2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid (PubChem CID 16722425) has the molecular formula C29H28F3N3O7 and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
PubChem CID16722425
Molecular FormulaC29H28F3N3O7
Molecular Weight587.55 g/mol
Exact Mass587.19
IUPAC Name2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCc1cc(OC(C)(C)C(=O)O)ccc1OCc1nc(-c2cnc(OC(C)C)nc2)c(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C29H28F3N3O7/c1-16(2)39-27-33-13-19(14-34-27)24-25(18-6-8-20(9-7-18)42-29(30,31)32)40-23(35-24)15-38-22-11-10-21(12-17(22)3)41-28(4,5)26(36)37/h6-14,16H,15H2,1-5H3,(H,36,37)
InChIKeyIWTCVYPMOOFXAV-UHFFFAOYSA-N
XLogP6.61
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid (CID 16722425) is 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid is Cc1cc(OC(C)(C)C(=O)O)ccc1OCc1nc(-c2cnc(OC(C)C)nc2)c(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is IWTCVYPMOOFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O7/c1-16(2)39-27-33-13-19(14-34-27)24-25(18-6-8-20(9-7-18)42-29(30,31)32)40-23(35-24)15-38-22-11-10-21(12-17(22)3)41-28(4,5)26(36)37/h6-14,16H,15H2,1-5H3,(H,36,37).
What are the key properties of 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 587.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 16722425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).