(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

C19H21F6NO4 — CID 66546656

IUPAC(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C19H21F6NO4/c20-18(21,22)10-29-13-3-1-12(2-4-13)26-8-7-17(16(26)28)6-5-14(27)15(9-17)30-11-19(23,24)25/h1-4,14-15,27H,5-11H2/t14-,15-,17-/m1/s1
InChIKeyZYNDZSWTZGGJGC-BFYDXBDKSA-N
MW441.37 g/mol
LogP3.84
Rot. Bonds5

About (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one

(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546656) has the molecular formula C19H21F6NO4 and a molecular weight of 441.37 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546656
Molecular FormulaC19H21F6NO4
Molecular Weight441.37 g/mol
Exact Mass441.14
IUPAC Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OCC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C19H21F6NO4/c20-18(21,22)10-29-13-3-1-12(2-4-13)26-8-7-17(16(26)28)6-5-14(27)15(9-17)30-11-19(23,24)25/h1-4,14-15,27H,5-11H2/t14-,15-,17-/m1/s1
InChIKeyZYNDZSWTZGGJGC-BFYDXBDKSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546656) is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(OCC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is ZYNDZSWTZGGJGC-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H21F6NO4/c20-18(21,22)10-29-13-3-1-12(2-4-13)26-8-7-17(16(26)28)6-5-14(27)15(9-17)30-11-19(23,24)25/h1-4,14-15,27H,5-11H2/t14-,15-,17-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 441.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).