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

C20H26F3NO4 — CID 66546658

IUPAC(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCC(C)O[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OCC(F)(F)F)cc1)C2=O
InChIInChI=1S/C20H26F3NO4/c1-13(2)28-17-11-19(8-7-16(17)25)9-10-24(18(19)26)14-3-5-15(6-4-14)27-12-20(21,22)23/h3-6,13,16-17,25H,7-12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyTWYXVYSMMUCKOW-ZHALLVOQSA-N
MW401.43 g/mol
LogP3.69
Rot. Bonds5

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

(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546658) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546658
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCC(C)O[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OCC(F)(F)F)cc1)C2=O
InChIInChI=1S/C20H26F3NO4/c1-13(2)28-17-11-19(8-7-16(17)25)9-10-24(18(19)26)14-3-5-15(6-4-14)27-12-20(21,22)23/h3-6,13,16-17,25H,7-12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyTWYXVYSMMUCKOW-ZHALLVOQSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.69
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-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (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) is (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-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-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is CC(C)O[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OCC(F)(F)F)cc1)C2=O.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is TWYXVYSMMUCKOW-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-13(2)28-17-11-19(8-7-16(17)25)9-10-24(18(19)26)14-3-5-15(6-4-14)27-12-20(21,22)23/h3-6,13,16-17,25H,7-12H2,1-2H3/t16-,17-,19-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 401.43 g/mol, XLogP of 3.69, 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-propan-2-yloxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).