8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one

C26H27F6NO4 — CID 77136809

IUPAC8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(C(OCc3ccccc3)C(F)(F)F)cc2)CCC12CCC(O)C(OCC(F)(F)F)C2
InChIInChI=1S/C26H27F6NO4/c27-25(28,29)16-37-21-14-24(11-10-20(21)34)12-13-33(23(24)35)19-8-6-18(7-9-19)22(26(30,31)32)36-15-17-4-2-1-3-5-17/h1-9,20-22,34H,10-16H2
InChIKeySYPRGLCEKGZXFH-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.72
Rot. Bonds7

About 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 77136809) has the molecular formula C26H27F6NO4 and a molecular weight of 531.49 g/mol. Its IUPAC name is 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID77136809
Molecular FormulaC26H27F6NO4
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC Name8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(C(OCc3ccccc3)C(F)(F)F)cc2)CCC12CCC(O)C(OCC(F)(F)F)C2
InChIInChI=1S/C26H27F6NO4/c27-25(28,29)16-37-21-14-24(11-10-20(21)34)12-13-33(23(24)35)19-8-6-18(7-9-19)22(26(30,31)32)36-15-17-4-2-1-3-5-17/h1-9,20-22,34H,10-16H2
InChIKeySYPRGLCEKGZXFH-UHFFFAOYSA-N
XLogP5.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one (CID 77136809) is 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(C(OCc3ccccc3)C(F)(F)F)cc2)CCC12CCC(O)C(OCC(F)(F)F)C2.
What is the InChIKey of 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is SYPRGLCEKGZXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO4/c27-25(28,29)16-37-21-14-24(11-10-20(21)34)12-13-33(23(24)35)19-8-6-18(7-9-19)22(26(30,31)32)36-15-17-4-2-1-3-5-17/h1-9,20-22,34H,10-16H2.
What are the key properties of 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 531.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 77136809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).