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

C20H23F6NO4 — CID 66546841

IUPAC(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OCC(F)(F)F)C3)C2=O)cc1)C(F)(F)F
InChIInChI=1S/C20H23F6NO4/c1-30-16(20(24,25)26)12-2-4-13(5-3-12)27-9-8-18(17(27)29)7-6-14(28)15(10-18)31-11-19(21,22)23/h2-5,14-16,28H,6-11H2,1H3/t14-,15-,16-,18-/m1/s1
InChIKeyYZTKPBAXESIKIE-YFHUEUNASA-N
MW455.40 g/mol
LogP4.15
Rot. Bonds5

About (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]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-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546841) has the molecular formula C20H23F6NO4 and a molecular weight of 455.40 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]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-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546841
Molecular FormulaC20H23F6NO4
Molecular Weight455.40 g/mol
Exact Mass455.15
IUPAC Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OCC(F)(F)F)C3)C2=O)cc1)C(F)(F)F
InChIInChI=1S/C20H23F6NO4/c1-30-16(20(24,25)26)12-2-4-13(5-3-12)27-9-8-18(17(27)29)7-6-14(28)15(10-18)31-11-19(21,22)23/h2-5,14-16,28H,6-11H2,1H3/t14-,15-,16-,18-/m1/s1
InChIKeyYZTKPBAXESIKIE-YFHUEUNASA-N
XLogP4.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546471
(5R,7R,8R)-7-ethoxy-8-hydroxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546472
(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoro-ethoxy)-2-(4-trifluoromethoxy-phenyl)-2-aza-spiro[4.5]decan-1-one
CID 66546473
(5S,7S,8S)-8-Hydroxy-7-(2,2,2-trifluoroethoxy)-2-(4-(trifluoromethoxy)phenyl)-2-azaspiro[4.5]decan-1-one
CID 66546474
(5R,7R,8R)-8-hydroxy-7-methoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546475
rel-(5R,7R,8R)-8-Hydroxy-7-propoxy-2-(4-(trifluoromethoxy)phenyl)-2-azaspiro[4.5]decan-1-one
CID 66546654
(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
(5R,7R,8R)-7-ethoxy-8-hydroxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546657
(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546658
(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546840
(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
8-hydroxy-8-[(2-oxopyrrolidin-1-yl)methyl]-2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one
CID 66548036

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-methoxyethyl]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-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546841) is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]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-methoxyethyl]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-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is CO[C@H](c1ccc(N2CC[C@@]3(CC[C@@H](O)[C@H](OCC(F)(F)F)C3)C2=O)cc1)C(F)(F)F.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is YZTKPBAXESIKIE-YFHUEUNASA-N. The full InChI is InChI=1S/C20H23F6NO4/c1-30-16(20(24,25)26)12-2-4-13(5-3-12)27-9-8-18(17(27)29)7-6-14(28)15(10-18)31-11-19(21,22)23/h2-5,14-16,28H,6-11H2,1H3/t14-,15-,16-,18-/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-methoxyethyl]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-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 455.40 g/mol, XLogP of 4.15, 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-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).