(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one

C18H22F3NO2 — CID 102522514

IUPAC(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one
SMILESCC(C)[C@@]1(O)CCC[C@@]12CCN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C18H22F3NO2/c1-12(2)17(24)9-3-8-16(17)10-11-22(15(16)23)14-6-4-13(5-7-14)18(19,20)21/h4-7,12,24H,3,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyPUMJEOBHSVGTMR-IRXDYDNUSA-N
MW341.37 g/mol
LogP4.00
Rot. Bonds2

About (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one

(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one (PubChem CID 102522514) has the molecular formula C18H22F3NO2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one
PubChem CID102522514
Molecular FormulaC18H22F3NO2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one
SMILESCC(C)[C@@]1(O)CCC[C@@]12CCN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C18H22F3NO2/c1-12(2)17(24)9-3-8-16(17)10-11-22(15(16)23)14-6-4-13(5-7-14)18(19,20)21/h4-7,12,24H,3,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyPUMJEOBHSVGTMR-IRXDYDNUSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one (CID 102522514) is (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one is CC(C)[C@@]1(O)CCC[C@@]12CCN(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one?
The InChIKey is PUMJEOBHSVGTMR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22F3NO2/c1-12(2)17(24)9-3-8-16(17)10-11-22(15(16)23)14-6-4-13(5-7-14)18(19,20)21/h4-7,12,24H,3,8-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one?
(5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 341.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-hydroxy-9-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 102522514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).