(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C25H29F3N2O4 — CID 71667947

IUPAC(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)C1
InChIInChI=1S/C25H29F3N2O4/c1-2-32-19-15-21(18-7-4-3-5-8-18)34-24(16-19)10-13-30(14-11-24)23(31)20-9-6-12-29-22(20)33-17-25(26,27)28/h3-9,12,19,21H,2,10-11,13-17H2,1H3
InChIKeyVREXSQMMEZYJEB-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.95
Rot. Bonds6

About (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 71667947) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID71667947
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)C1
InChIInChI=1S/C25H29F3N2O4/c1-2-32-19-15-21(18-7-4-3-5-8-18)34-24(16-19)10-13-30(14-11-24)23(31)20-9-6-12-29-22(20)33-17-25(26,27)28/h3-9,12,19,21H,2,10-11,13-17H2,1H3
InChIKeyVREXSQMMEZYJEB-UHFFFAOYSA-N
XLogP4.95
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 71667947) is (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)C1.
What is the InChIKey of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is VREXSQMMEZYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-2-32-19-15-21(18-7-4-3-5-8-18)34-24(16-19)10-13-30(14-11-24)23(31)20-9-6-12-29-22(20)33-17-25(26,27)28/h3-9,12,19,21H,2,10-11,13-17H2,1H3.
What are the key properties of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 478.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 71667947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).