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

C19H24F3NO3 — CID 66546469

IUPAC(5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCC[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H24F3NO3/c1-2-3-13-12-18(9-8-16(13)24)10-11-23(17(18)25)14-4-6-15(7-5-14)26-19(20,21)22/h4-7,13,16,24H,2-3,8-12H2,1H3/t13-,16-,18-/m1/s1
InChIKeyCRLYLLMVSJJPLT-MZMPZRCHSA-N
MW371.40 g/mol
LogP4.27
Rot. Bonds4

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

(5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546469) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546469
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCC[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H24F3NO3/c1-2-3-13-12-18(9-8-16(13)24)10-11-23(17(18)25)14-4-6-15(7-5-14)26-19(20,21)22/h4-7,13,16,24H,2-3,8-12H2,1H3/t13-,16-,18-/m1/s1
InChIKeyCRLYLLMVSJJPLT-MZMPZRCHSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546469) is (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is CCC[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is CRLYLLMVSJJPLT-MZMPZRCHSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-2-3-13-12-18(9-8-16(13)24)10-11-23(17(18)25)14-4-6-15(7-5-14)26-19(20,21)22/h4-7,13,16,24H,2-3,8-12H2,1H3/t13-,16-,18-/m1/s1.
What are the key properties of (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
(5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 371.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R)-8-hydroxy-7-propyl-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).