2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole

C33H41F4NO — CID 20808879

About 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 20808879) has the molecular formula C33H41F4NO and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
• PubChem CID: 20808879
• Molecular Formula: C33H41F4NO
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.31
• IUPAC Name: 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
• SMILES: CCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4cc(F)c(C5=NC(C)(C)CO5)c(F)c4)c(F)c3)CC[C@@H]2C1
• InChI: InChI=1S/C33H41F4NO/c1-4-5-6-7-8-20-9-10-22-14-23(12-11-21(22)13-20)24-15-26(34)30(27(35)16-24)25-17-28(36)31(29(37)18-25)32-38-33(2,3)19-39-32/h15-18,20-23H,4-14,19H2,1-3H3/t20?,21-,22-,23-/m1/s1
• InChIKey: OCFBADVBAJBASC-DYJXVCGVSA-N
• XLogP: 9.74
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole?

The IUPAC name of 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 20808879) is 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole.

What is the SMILES notation for 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole?

The canonical SMILES for 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole is CCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4cc(F)c(C5=NC(C)(C)CO5)c(F)c4)c(F)c3)CC[C@@H]2C1.

What is the InChIKey of 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole?

The InChIKey is OCFBADVBAJBASC-DYJXVCGVSA-N. The full InChI is InChI=1S/C33H41F4NO/c1-4-5-6-7-8-20-9-10-22-14-23(12-11-21(22)13-20)24-15-26(34)30(27(35)16-24)25-17-28(36)31(29(37)18-25)32-38-33(2,3)19-39-32/h15-18,20-23H,4-14,19H2,1-3H3/t20?,21-,22-,23-/m1/s1.

What are the key properties of 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole?

2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 543.69 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 20808879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).