[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C26H29F5N2O5 — CID 135237202

About [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237202) has the molecular formula C26H29F5N2O5 and a molecular weight of 544.52 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 135237202
• Molecular Formula: C26H29F5N2O5
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.20
• IUPAC Name: [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1ccc(COCC(OC(=O)N2CCC3(CC2)CC(c2ccc(C(F)F)nc2)CO3)C(F)(F)F)cc1
• InChI: InChI=1S/C26H29F5N2O5/c1-35-20-5-2-17(3-6-20)14-36-16-22(26(29,30)31)38-24(34)33-10-8-25(9-11-33)12-19(15-37-25)18-4-7-21(23(27)28)32-13-18/h2-7,13,19,22-23H,8-12,14-16H2,1H3
• InChIKey: VCLPBDHJAMKKSW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237202) is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COCC(OC(=O)N2CCC3(CC2)CC(c2ccc(C(F)F)nc2)CO3)C(F)(F)F)cc1.

What is the InChIKey of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is VCLPBDHJAMKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N2O5/c1-35-20-5-2-17(3-6-20)14-36-16-22(26(29,30)31)38-24(34)33-10-8-25(9-11-33)12-19(15-37-25)18-4-7-21(23(27)28)32-13-18/h2-7,13,19,22-23H,8-12,14-16H2,1H3.

What are the key properties of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 544.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[6-(difluoromethyl)-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).