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

C23H23F6NO3 — CID 57264884

IUPAC(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)14-31-19-8-7-17(33-23(27,28)29)11-18(19)16-12-21(32-13-16)9-4-10-30-20(21)15-5-2-1-3-6-15/h1-3,5-8,11,16,20,30H,4,9-10,12-14H2/t16-,20+,21-/m1/s1
InChIKeyCTSLSHRIJASUAB-TYCQWZJGSA-N
MW475.43 g/mol
LogP5.89
Rot. Bonds5

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

(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 57264884) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID57264884
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c24-22(25,26)14-31-19-8-7-17(33-23(27,28)29)11-18(19)16-12-21(32-13-16)9-4-10-30-20(21)15-5-2-1-3-6-15/h1-3,5-8,11,16,20,30H,4,9-10,12-14H2/t16-,20+,21-/m1/s1
InChIKeyCTSLSHRIJASUAB-TYCQWZJGSA-N
XLogP5.89
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (CID 57264884) is (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.
What is the InChIKey of (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is CTSLSHRIJASUAB-TYCQWZJGSA-N. The full InChI is InChI=1S/C23H23F6NO3/c24-22(25,26)14-31-19-8-7-17(33-23(27,28)29)11-18(19)16-12-21(32-13-16)9-4-10-30-20(21)15-5-2-1-3-6-15/h1-3,5-8,11,16,20,30H,4,9-10,12-14H2/t16-,20+,21-/m1/s1.
What are the key properties of (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 475.43 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 57264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).