3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol

C29H28F3NO4S — CID 126659515

About 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol

3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol (PubChem CID 126659515) has the molecular formula C29H28F3NO4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol
• PubChem CID: 126659515
• Molecular Formula: C29H28F3NO4S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.17
• IUPAC Name: 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol
• SMILES: Cc1noc(-c2ccc(-c3ccc(CCC(O)O)cc3)cc2)c1[C@H](O)CSCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H28F3NO4S/c1-18-27(25(34)17-38-16-20-3-2-4-24(15-20)29(30,31)32)28(37-33-18)23-12-10-22(11-13-23)21-8-5-19(6-9-21)7-14-26(35)36/h2-6,8-13,15,25-26,34-36H,7,14,16-17H2,1H3/t25-/m1/s1
• InChIKey: GQOKECIZIXDHNE-RUZDIDTESA-N
• XLogP: 6.55
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol?

The IUPAC name of 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol (CID 126659515) is 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol.

What is the SMILES notation for 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol?

The canonical SMILES for 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol is Cc1noc(-c2ccc(-c3ccc(CCC(O)O)cc3)cc2)c1[C@H](O)CSCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol?

The InChIKey is GQOKECIZIXDHNE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28F3NO4S/c1-18-27(25(34)17-38-16-20-3-2-4-24(15-20)29(30,31)32)28(37-33-18)23-12-10-22(11-13-23)21-8-5-19(6-9-21)7-14-26(35)36/h2-6,8-13,15,25-26,34-36H,7,14,16-17H2,1H3/t25-/m1/s1.

What are the key properties of 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol?

3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol has a molecular weight of 543.61 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(1S)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propane-1,1-diol is sourced from PubChem (CID 126659515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).