(2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

C52H52F6N10O4S2 — CID 161378903

About (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine

(2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 161378903) has the molecular formula C52H52F6N10O4S2 and a molecular weight of 1059.18 g/mol. Its IUPAC name is (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

• Compound Name: (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
• PubChem CID: 161378903
• Molecular Formula: C52H52F6N10O4S2
• Molecular Weight: 1059.18 g/mol
• Exact Mass: 1058.35
• IUPAC Name: (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
• SMILES: Cn1c(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1.Cn1c(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1
• InChI: InChI=1S/2C26H26F3N5O2S/c2*1-33-23(19-3-5-20(6-4-19)24-30-11-14-36-24)31-32-25(33)37-16-2-12-34-13-15-35-22(17-34)18-7-9-21(10-8-18)26(27,28)29/h2*3-11,14,22H,2,12-13,15-17H2,1H3/t2*22-/m10/s1
• InChIKey: VRLMLWHJPBCRHF-IKXJNKEISA-N
• XLogP: 11.42
• TPSA: 138.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.18
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The IUPAC name of (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine (CID 161378903) is (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine.

What is the SMILES notation for (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The canonical SMILES for (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine is Cn1c(SCCCN2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1.Cn1c(SCCCN2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1.

What is the InChIKey of (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

The InChIKey is VRLMLWHJPBCRHF-IKXJNKEISA-N. The full InChI is InChI=1S/2C26H26F3N5O2S/c2*1-33-23(19-3-5-20(6-4-19)24-30-11-14-36-24)31-32-25(33)37-16-2-12-34-13-15-35-22(17-34)18-7-9-21(10-8-18)26(27,28)29/h2*3-11,14,22H,2,12-13,15-17H2,1H3/t2*22-/m10/s1.

What are the key properties of (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine?

(2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 1059.18 g/mol, XLogP of 11.42, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 161378903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).