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

C18H19F6NO4 — CID 66546473

IUPAC(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C18H19F6NO4/c19-17(20,21)10-28-14-9-16(6-5-13(14)26)7-8-25(15(16)27)11-1-3-12(4-2-11)29-18(22,23)24/h1-4,13-14,26H,5-10H2/t13-,14-,16-/m1/s1
InChIKeyPPWLUVUZMIXMJC-IIAWOOMASA-N
MW427.34 g/mol
LogP3.80
Rot. Bonds4

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

(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 66546473) has the molecular formula C18H19F6NO4 and a molecular weight of 427.34 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
PubChem CID66546473
Molecular FormulaC18H19F6NO4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2
InChIInChI=1S/C18H19F6NO4/c19-17(20,21)10-28-14-9-16(6-5-13(14)26)7-8-25(15(16)27)11-1-3-12(4-2-11)29-18(22,23)24/h1-4,13-14,26H,5-10H2/t13-,14-,16-/m1/s1
InChIKeyPPWLUVUZMIXMJC-IIAWOOMASA-N
XLogP3.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.80
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-propoxy-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66546654
8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 77136809
2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one
CID 141342179
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
[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-cyclopropylcarbamate
CID 52911927
8-benzyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 53233981
8-butyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,7-dione
CID 53482684
[1-oxo-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-8-yl] N-(2-hydroxy-2-methylpropyl)carbamate
CID 52911924
8-(2,6-difluorophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 56655612

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one (CID 66546473) is (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is PPWLUVUZMIXMJC-IIAWOOMASA-N. The full InChI is InChI=1S/C18H19F6NO4/c19-17(20,21)10-28-14-9-16(6-5-13(14)26)7-8-25(15(16)27)11-1-3-12(4-2-11)29-18(22,23)24/h1-4,13-14,26H,5-10H2/t13-,14-,16-/m1/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one?
(5R,7R,8R)-8-hydroxy-7-(2,2,2-trifluoroethoxy)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 427.34 g/mol, XLogP of 3.80, 4 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-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 66546473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).