(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene

C21H20F3NOS — CID 57194662

IUPAC(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Sc1ccccc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1
InChIInChI=1S/C21H20F3NOS/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,13,19,25H,6,11-12,14H2/t19-,20+/m0/s1
InChIKeyJCDTWDFHOFBUEK-VQTJNVASSA-N
MW391.46 g/mol
LogP5.58
Rot. Bonds3

About (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene

(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene (PubChem CID 57194662) has the molecular formula C21H20F3NOS and a molecular weight of 391.46 g/mol. Its IUPAC name is (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene
PubChem CID57194662
Molecular FormulaC21H20F3NOS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Sc1ccccc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1
InChIInChI=1S/C21H20F3NOS/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,13,19,25H,6,11-12,14H2/t19-,20+/m0/s1
InChIKeyJCDTWDFHOFBUEK-VQTJNVASSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene?
The IUPAC name of (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene (CID 57194662) is (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene?
The canonical SMILES for (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene is FC(F)(F)Sc1ccccc1C1=C[C@@]2(CCCN[C@H]2c2ccccc2)OC1.
What is the InChIKey of (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene?
The InChIKey is JCDTWDFHOFBUEK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F3NOS/c22-21(23,24)27-18-10-5-4-9-17(18)16-13-20(26-14-16)11-6-12-25-19(20)15-7-2-1-3-8-15/h1-5,7-10,13,19,25H,6,11-12,14H2/t19-,20+/m0/s1.
What are the key properties of (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene?
(5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene has a molecular weight of 391.46 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S)-10-phenyl-3-[2-(trifluoromethylsulfanyl)phenyl]-1-oxa-9-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 57194662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).