2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C24H18F3N3O6 — CID 44627414

IUPAC2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3N3O6/c1-14-8-18(6-7-19(14)34-12-21(31)32)33-11-20-30-22(16-9-28-13-29-10-16)23(35-20)15-2-4-17(5-3-15)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,32)
InChIKeyFZWQQSPIFXVDBK-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.05
Rot. Bonds9

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

2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44627414) has the molecular formula C24H18F3N3O6 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44627414
Molecular FormulaC24H18F3N3O6
Molecular Weight501.42 g/mol
Exact Mass501.11
IUPAC Name2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3N3O6/c1-14-8-18(6-7-19(14)34-12-21(31)32)33-11-20-30-22(16-9-28-13-29-10-16)23(35-20)15-2-4-17(5-3-15)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,32)
InChIKeyFZWQQSPIFXVDBK-UHFFFAOYSA-N
XLogP5.05
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 44627414) is 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3cncnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is FZWQQSPIFXVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O6/c1-14-8-18(6-7-19(14)34-12-21(31)32)33-11-20-30-22(16-9-28-13-29-10-16)23(35-20)15-2-4-17(5-3-15)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,32).
What are the key properties of 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 501.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-pyrimidin-5-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44627414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).