(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

C24H23F3N2O3 — CID 57005241

IUPAC(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2ncco2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)32-18-7-8-19(22-29-11-12-30-22)20(13-18)17-14-23(31-15-17)9-4-10-28-21(23)16-5-2-1-3-6-16/h1-3,5-8,11-13,17,21,28H,4,9-10,14-15H2/t17-,21-,23+/m0/s1
InChIKeyCOKMLDVZZMSTGE-JWNTYJGQSA-N
MW444.45 g/mol
LogP5.61
Rot. Bonds4

About (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 57005241) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID57005241
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2ncco2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)32-18-7-8-19(22-29-11-12-30-22)20(13-18)17-14-23(31-15-17)9-4-10-28-21(23)16-5-2-1-3-6-16/h1-3,5-8,11-13,17,21,28H,4,9-10,14-15H2/t17-,21-,23+/m0/s1
InChIKeyCOKMLDVZZMSTGE-JWNTYJGQSA-N
XLogP5.61
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 57005241) is (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)Oc1ccc(-c2ncco2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1.
What is the InChIKey of (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is COKMLDVZZMSTGE-JWNTYJGQSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)32-18-7-8-19(22-29-11-12-30-22)20(13-18)17-14-23(31-15-17)9-4-10-28-21(23)16-5-2-1-3-6-16/h1-3,5-8,11-13,17,21,28H,4,9-10,14-15H2/t17-,21-,23+/m0/s1.
What are the key properties of (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 444.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S)-3-[2-(1,3-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 57005241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).