[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C25H32F3N3O5 — CID 139462898

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 139462898) has the molecular formula C25H32F3N3O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 139462898
• Molecular Formula: C25H32F3N3O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.23
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C)c(C)n2)CO3)C(F)(F)F)cc1
• InChI: InChI=1S/C25H32F3N3O5/c1-17-13-31(29-18(17)2)20-12-24(35-15-20)8-10-30(11-9-24)23(32)36-22(25(26,27)28)16-34-14-19-4-6-21(33-3)7-5-19/h4-7,13,20,22H,8-12,14-16H2,1-3H3/t20?,22-/m1/s1
• InChIKey: ZVLDIIBKADLJMQ-LWMIZPGFSA-N
• XLogP: 4.59
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 139462898) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C)c(C)n2)CO3)C(F)(F)F)cc1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is ZVLDIIBKADLJMQ-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H32F3N3O5/c1-17-13-31(29-18(17)2)20-12-24(35-15-20)8-10-30(11-9-24)23(32)36-22(25(26,27)28)16-34-14-19-4-6-21(33-3)7-5-19/h4-7,13,20,22H,8-12,14-16H2,1-3H3/t20?,22-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 511.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139462898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).