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

C19H24F3NO4 — CID 66546654

IUPAC(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCCO[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H24F3NO4/c1-2-11-26-16-12-18(8-7-15(16)24)9-10-23(17(18)25)13-3-5-14(6-4-13)27-19(20,21)22/h3-6,15-16,24H,2,7-12H2,1H3/t15-,16-,18-/m1/s1
InChIKeyPTGRKADUKRSWIA-JFIYKMOQSA-N
MW387.40 g/mol
LogP3.65
Rot. Bonds5

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

(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546654) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546654
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESCCCO[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H24F3NO4/c1-2-11-26-16-12-18(8-7-15(16)24)9-10-23(17(18)25)13-3-5-14(6-4-13)27-19(20,21)22/h3-6,15-16,24H,2,7-12H2,1H3/t15-,16-,18-/m1/s1
InChIKeyPTGRKADUKRSWIA-JFIYKMOQSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546473
8-butyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,7-dione
CID 53482684
2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 141342179
1-oxo-N-propyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578009
8-(2-cyclobutylacetyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577965
2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 66742759
N-methyl-1-oxo-N-pentyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578093
8-(3-hydroxy-3-methylpentanoyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577958
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-(cyclopropylmethyl)carbamate
CID 52911870
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-(2-hydroxy-2-methylpropyl)carbamate
CID 52911924
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-cyclopropylcarbamate
CID 52911927

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546654) is (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is CCCO[C@@H]1C[C@@]2(CC[C@H]1O)CCN(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is PTGRKADUKRSWIA-JFIYKMOQSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-2-11-26-16-12-18(8-7-15(16)24)9-10-23(17(18)25)13-3-5-14(6-4-13)27-19(20,21)22/h3-6,15-16,24H,2,7-12H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 387.40 g/mol, XLogP of 3.65, 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-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).