2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione

C24H24F3NO4 — CID 123431825

IUPAC2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione
SMILESO=C1CCC2(CC1)CCN(c1ccc(C(OCc3ccc(O)cc3)C(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)21(32-15-16-1-7-19(29)8-2-16)17-3-5-18(6-4-17)28-14-13-23(22(28)31)11-9-20(30)10-12-23/h1-8,21,29H,9-15H2
InChIKeyZSMXKQPHQZYWBU-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione

2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione (PubChem CID 123431825) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione.

Molecular Properties

Compound Name2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione
PubChem CID123431825
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione
SMILESO=C1CCC2(CC1)CCN(c1ccc(C(OCc3ccc(O)cc3)C(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)21(32-15-16-1-7-19(29)8-2-16)17-3-5-18(6-4-17)28-14-13-23(22(28)31)11-9-20(30)10-12-23/h1-8,21,29H,9-15H2
InChIKeyZSMXKQPHQZYWBU-UHFFFAOYSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione?
The IUPAC name of 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione (CID 123431825) is 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione.
What is the SMILES notation for 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione?
The canonical SMILES for 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione is O=C1CCC2(CC1)CCN(c1ccc(C(OCc3ccc(O)cc3)C(F)(F)F)cc1)C2=O.
What is the InChIKey of 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione?
The InChIKey is ZSMXKQPHQZYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c25-24(26,27)21(32-15-16-1-7-19(29)8-2-16)17-3-5-18(6-4-17)28-14-13-23(22(28)31)11-9-20(30)10-12-23/h1-8,21,29H,9-15H2.
What are the key properties of 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione?
2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione has a molecular weight of 447.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]-2-azaspiro[4.5]decane-1,8-dione is sourced from PubChem (CID 123431825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).