(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine

C30H29F6NO2 — CID 15941490

About (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine

(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 15941490) has the molecular formula C30H29F6NO2 and a molecular weight of 549.56 g/mol. Its IUPAC name is (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

• Compound Name: (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
• PubChem CID: 15941490
• Molecular Formula: C30H29F6NO2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CCC[C@H]2OC[C@@H](c3ccccc3)N21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F6NO2/c1-20(22-15-24(29(31,32)33)17-25(16-22)30(34,35)36)39-19-28(23-11-6-3-7-12-23)14-8-13-27-37(28)26(18-38-27)21-9-4-2-5-10-21/h2-7,9-12,15-17,20,26-27H,8,13-14,18-19H2,1H3/t20-,26+,27-,28-/m1/s1
• InChIKey: UHRZBRWUAKGEOL-PLOYFGMMSA-N
• XLogP: 8.28
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?

The IUPAC name of (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine (CID 15941490) is (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine.

What is the SMILES notation for (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?

The canonical SMILES for (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine is C[C@@H](OC[C@@]1(c2ccccc2)CCC[C@H]2OC[C@@H](c3ccccc3)N21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?

The InChIKey is UHRZBRWUAKGEOL-PLOYFGMMSA-N. The full InChI is InChI=1S/C30H29F6NO2/c1-20(22-15-24(29(31,32)33)17-25(16-22)30(34,35)36)39-19-28(23-11-6-3-7-12-23)14-8-13-27-37(28)26(18-38-27)21-9-4-2-5-10-21/h2-7,9-12,15-17,20,26-27H,8,13-14,18-19H2,1H3/t20-,26+,27-,28-/m1/s1.

What are the key properties of (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine?

(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 549.56 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 15941490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).