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

C19H21F6NO4 — CID 66546843

IUPAC(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc([C@@H](O)C(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C19H21F6NO4/c20-18(21,22)10-30-14-9-17(6-5-13(14)27)7-8-26(16(17)29)12-3-1-11(2-4-12)15(28)19(23,24)25/h1-4,13-15,27-28H,5-10H2/t13-,14-,15-,17-/m1/s1
InChIKeyIJQQUSSCHHFEGJ-KCYZZUKISA-N
MW441.37 g/mol
LogP3.50
Rot. Bonds4

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

(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546843) 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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546843
Molecular FormulaC19H21F6NO4
Molecular Weight441.37 g/mol
Exact Mass441.14
IUPAC Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc([C@@H](O)C(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C19H21F6NO4/c20-18(21,22)10-30-14-9-17(6-5-13(14)27)7-8-26(16(17)29)12-3-1-11(2-4-12)15(28)19(23,24)25/h1-4,13-15,27-28H,5-10H2/t13-,14-,15-,17-/m1/s1
InChIKeyIJQQUSSCHHFEGJ-KCYZZUKISA-N
XLogP3.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546843) is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc([C@@H](O)C(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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is IJQQUSSCHHFEGJ-KCYZZUKISA-N. The full InChI is InChI=1S/C19H21F6NO4/c20-18(21,22)10-30-14-9-17(6-5-13(14)27)7-8-26(16(17)29)12-3-1-11(2-4-12)15(28)19(23,24)25/h1-4,13-15,27-28H,5-10H2/t13-,14-,15-,17-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 441.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).