2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C29H26F3N3O7 — CID 44627417

IUPAC2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3N3O7/c1-18-14-22(7-8-23(18)40-17-26(36)37)39-16-25-34-27(20-4-9-24(33-15-20)35-10-12-38-13-11-35)28(41-25)19-2-5-21(6-3-19)42-29(30,31)32/h2-9,14-15H,10-13,16-17H2,1H3,(H,36,37)
InChIKeyYJQWSGKPHYWIRY-UHFFFAOYSA-N
MW585.54 g/mol
LogP5.49
Rot. Bonds10

About 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44627417) has the molecular formula C29H26F3N3O7 and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44627417
Molecular FormulaC29H26F3N3O7
Molecular Weight585.54 g/mol
Exact Mass585.17
IUPAC Name2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3N3O7/c1-18-14-22(7-8-23(18)40-17-26(36)37)39-16-25-34-27(20-4-9-24(33-15-20)35-10-12-38-13-11-35)28(41-25)19-2-5-21(6-3-19)42-29(30,31)32/h2-9,14-15H,10-13,16-17H2,1H3,(H,36,37)
InChIKeyYJQWSGKPHYWIRY-UHFFFAOYSA-N
XLogP5.49
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 44627417) is 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is YJQWSGKPHYWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O7/c1-18-14-22(7-8-23(18)40-17-26(36)37)39-16-25-34-27(20-4-9-24(33-15-20)35-10-12-38-13-11-35)28(41-25)19-2-5-21(6-3-19)42-29(30,31)32/h2-9,14-15H,10-13,16-17H2,1H3,(H,36,37).
What are the key properties of 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 585.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(6-morpholin-4-yl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).