2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid

C34H26F6N2O3SSe — CID 56941828

About 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid (PubChem CID 56941828) has the molecular formula C34H26F6N2O3SSe and a molecular weight of 735.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
• PubChem CID: 56941828
• Molecular Formula: C34H26F6N2O3SSe
• Molecular Weight: 735.61 g/mol
• Exact Mass: 736.07
• IUPAC Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
• SMILES: Cc1cc(SC(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c2[se]c(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
• InChI: InChI=1S/C34H26F6N2O3SSe/c1-19-15-26(12-14-28(19)45-18-30(43)44)46-29(31-20(2)42-32(47-31)23-6-10-25(11-7-23)34(38,39)40)16-21-3-13-27(41-17-21)22-4-8-24(9-5-22)33(35,36)37/h3-15,17,29H,16,18H2,1-2H3,(H,43,44)
• InChIKey: INIPDFGZBVJVCQ-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.61
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid (CID 56941828) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c2[se]c(-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-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The InChIKey is INIPDFGZBVJVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6N2O3SSe/c1-19-15-26(12-14-28(19)45-18-30(43)44)46-29(31-20(2)42-32(47-31)23-6-10-25(11-7-23)34(38,39)40)16-21-3-13-27(41-17-21)22-4-8-24(9-5-22)33(35,36)37/h3-15,17,29H,16,18H2,1-2H3,(H,43,44).

What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 735.61 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 56941828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).