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

C25H19F3N2O6 — CID 44627413

IUPAC2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C25H19F3N2O6/c1-15-11-19(8-9-20(15)34-14-22(31)32)33-13-21-30-23(17-3-2-10-29-12-17)24(35-21)16-4-6-18(7-5-16)36-25(26,27)28/h2-12H,13-14H2,1H3,(H,31,32)
InChIKeyNJFWUSTXRVAUNB-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.65
Rot. Bonds9

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

2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44627413) has the molecular formula C25H19F3N2O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44627413
Molecular FormulaC25H19F3N2O6
Molecular Weight500.43 g/mol
Exact Mass500.12
IUPAC Name2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C25H19F3N2O6/c1-15-11-19(8-9-20(15)34-14-22(31)32)33-13-21-30-23(17-3-2-10-29-12-17)24(35-21)16-4-6-18(7-5-16)36-25(26,27)28/h2-12H,13-14H2,1H3,(H,31,32)
InChIKeyNJFWUSTXRVAUNB-UHFFFAOYSA-N
XLogP5.65
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 44627413) is 2-[2-methyl-4-[[4-pyridin-3-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-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is NJFWUSTXRVAUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O6/c1-15-11-19(8-9-20(15)34-14-22(31)32)33-13-21-30-23(17-3-2-10-29-12-17)24(35-21)16-4-6-18(7-5-16)36-25(26,27)28/h2-12H,13-14H2,1H3,(H,31,32).
What are the key properties of 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 500.43 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44627413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).