2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid

C30H30F3N3O6S — CID 16722489

IUPAC2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)c(C)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H30F3N3O6S/c1-16(2)39-28-34-13-20(14-35-28)25-26(19-7-9-21(10-8-19)41-30(31,32)33)40-24(36-25)15-43-23-12-17(3)22(11-18(23)4)42-29(5,6)27(37)38/h7-14,16H,15H2,1-6H3,(H,37,38)
InChIKeyLAAZYBZHMCZNNR-UHFFFAOYSA-N
MW617.65 g/mol
LogP7.64
Rot. Bonds11

About 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid

2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid (PubChem CID 16722489) has the molecular formula C30H30F3N3O6S and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid
PubChem CID16722489
Molecular FormulaC30H30F3N3O6S
Molecular Weight617.65 g/mol
Exact Mass617.18
IUPAC Name2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)c(C)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H30F3N3O6S/c1-16(2)39-28-34-13-20(14-35-28)25-26(19-7-9-21(10-8-19)41-30(31,32)33)40-24(36-25)15-43-23-12-17(3)22(11-18(23)4)42-29(5,6)27(37)38/h7-14,16H,15H2,1-6H3,(H,37,38)
InChIKeyLAAZYBZHMCZNNR-UHFFFAOYSA-N
XLogP7.64
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

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
2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
CID 16722652
2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
CID 16722599
2-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
CID 16722545
3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid
CID 16722367
2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627948
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 11684105
2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109217
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69457871
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
2-[2-methyl-4-[[4-(6-propan-2-yloxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627303

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid (CID 16722489) is 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid is Cc1cc(SCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)c(C)cc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is LAAZYBZHMCZNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O6S/c1-16(2)39-28-34-13-20(14-35-28)25-26(19-7-9-21(10-8-19)41-30(31,32)33)40-24(36-25)15-43-23-12-17(3)22(11-18(23)4)42-29(5,6)27(37)38/h7-14,16H,15H2,1-6H3,(H,37,38).
What are the key properties of 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid?
2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 617.65 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 16722489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).