2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid

C34H25F6NO3SSe — CID 56942254

IUPAC2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid
SMILESCc1cc([Se]C(Cc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H25F6NO3SSe/c1-18-13-25(11-12-28(18)44-17-30(42)43)46-29(14-20-3-5-21(6-4-20)23-15-26(35)31(37)27(36)16-23)32-19(2)41-33(45-32)22-7-9-24(10-8-22)34(38,39)40/h3-13,15-16,29H,14,17H2,1-2H3,(H,42,43)
InChIKeyZVCOTZAVLJRTIJ-UHFFFAOYSA-N
MW720.59 g/mol
LogP8.31
Rot. Bonds10

About 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid (PubChem CID 56942254) has the molecular formula C34H25F6NO3SSe and a molecular weight of 720.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid
PubChem CID56942254
Molecular FormulaC34H25F6NO3SSe
Molecular Weight720.59 g/mol
Exact Mass721.06
IUPAC Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid
SMILESCc1cc([Se]C(Cc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C34H25F6NO3SSe/c1-18-13-25(11-12-28(18)44-17-30(42)43)46-29(14-20-3-5-21(6-4-20)23-15-26(35)31(37)27(36)16-23)32-19(2)41-33(45-32)22-7-9-24(10-8-22)34(38,39)40/h3-13,15-16,29H,14,17H2,1-2H3,(H,42,43)
InChIKeyZVCOTZAVLJRTIJ-UHFFFAOYSA-N
XLogP8.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.59
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid with MolForge

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Related Compounds

GW 501516
CID 9803963
GW-0742
CID 9934458
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)acetic acid
CID 11620299
Sodelglitazar
CID 9805950
2-Methyl-2-[4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]propanoic acid
CID 16109183
2-(4-((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylselanyl)-2-methylphenoxy)acetic acid
CID 50925503
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid
CID 60166650
2-[2-Methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 9889284
{4-[4-(4-Isopropoxyphenyl)-5-(4-trifluoromethoxyphenyl)thiazol-2-ylmethoxy]-2-methylphenoxy}acetic Acid
CID 11585006
{4-[4-(4-Isopropoxy-phenyl)-5-(4-trifluoromethyl-phenyl)-thiazol-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid
CID 11649750
2-[4-[1-[2-[4-(Trifluoromethyl)phenyl]-4-methylthiazol-5-yl]-3-phenylpropylthio]-2-methylphenoxy]acetic acid
CID 11997929

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid (CID 56942254) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid is Cc1cc([Se]C(Cc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid?
The InChIKey is ZVCOTZAVLJRTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F6NO3SSe/c1-18-13-25(11-12-28(18)44-17-30(42)43)46-29(14-20-3-5-21(6-4-20)23-15-26(35)31(37)27(36)16-23)32-19(2)41-33(45-32)22-7-9-24(10-8-22)34(38,39)40/h3-13,15-16,29H,14,17H2,1-2H3,(H,42,43).
What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid?
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid has a molecular weight of 720.59 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]selanylphenoxy]acetic acid is sourced from PubChem (CID 56942254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).