2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid

C24H19F3N2O4S — CID 10051171

IUPAC2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O4S/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)34-13-16-9-10-28-23-21(16)29-22(33-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31)
InChIKeyDJHKIFXRVBWDGI-UHFFFAOYSA-N
MW488.49 g/mol
LogP6.23
Rot. Bonds8

About 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10051171) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10051171
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O4S/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)34-13-16-9-10-28-23-21(16)29-22(33-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31)
InChIKeyDJHKIFXRVBWDGI-UHFFFAOYSA-N
XLogP6.23
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 10480599
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
7-[(4-ethoxy-3-ethylphenyl)sulfanylmethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 142923082
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 59732649

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (CID 10051171) is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is CCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is DJHKIFXRVBWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-2-14-11-18(7-8-19(14)32-12-20(30)31)34-13-16-9-10-28-23-21(16)29-22(33-23)15-3-5-17(6-4-15)24(25,26)27/h3-11H,2,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 488.49 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10051171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).