2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid

C108H79F15N8O19S5 — CID 159637613

IUPAC2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12
InChIInChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28)
InChIKeyMPYADCPQFFGWQA-UHFFFAOYSA-N
MW2238.16 g/mol
LogP29.71
Rot. Bonds30

About 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid

2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid (PubChem CID 159637613) has the molecular formula C108H79F15N8O19S5 and a molecular weight of 2238.16 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
PubChem CID159637613
Molecular FormulaC108H79F15N8O19S5
Molecular Weight2238.16 g/mol
Exact Mass2236.38
IUPAC Name2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12
InChIInChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28)
InChIKeyMPYADCPQFFGWQA-UHFFFAOYSA-N
XLogP29.71
TPSA402.96 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002238.16
LogP ≤ 529.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid (CID 159637613) is 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1cc(CC(=O)O)cc2scnc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2cc[nH]c12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2occc12.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc2scnc12.
What is the InChIKey of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
The InChIKey is MPYADCPQFFGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S.C22H16F3NO5.C22H16F3NO4S.C21H15F3N2O4S.C21H15F3N2O3S2/c1-12-17(30-21(27-12)14-2-4-16(5-3-14)22(23,24)25)11-31-18-9-13(10-19(28)29)8-15-6-7-26-20(15)18;1-12-19(31-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-30-18-9-13(10-20(27)28)8-17-16(18)6-7-29-17;1-12-18(30-21(26-12)14-2-4-15(5-3-14)22(23,24)25)11-31-19-9-13(10-20(27)28)8-17-16(19)6-7-29-17;1-11-16(30-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-29-15-6-12(8-18(27)28)7-17-19(15)25-10-31-17;1-11-15(29-20(26-11)13-2-4-14(5-3-13)21(22,23)24)9-30-16-6-12(8-18(27)28)7-17-19(16)25-10-31-17/h2-9,26H,10-11H2,1H3,(H,28,29);2*2-9H,10-11H2,1H3,(H,27,28);2*2-7,10H,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid?
2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid has a molecular weight of 2238.16 g/mol, XLogP of 29.71, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]-1,3-benzothiazol-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-6-yl]acetic acid;2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1,3-benzothiazol-6-yl]acetic acid;2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 159637613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).