(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene

C25H26F3NO3 — CID 70269171

IUPAC(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Oc1ccc(OC2CCC2)c(C2=C[C@]3(CCCNC3c3ccccc3)OC2)c1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)32-20-10-11-22(31-19-8-4-9-19)21(14-20)18-15-24(30-16-18)12-5-13-29-23(24)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,19,23,29H,4-5,8-9,12-13,16H2/t23?,24-/m0/s1
InChIKeyZALVHDNDZRNDJP-CGAIIQECSA-N
MW445.48 g/mol
LogP5.79
Rot. Bonds5

About (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene

(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene (PubChem CID 70269171) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
PubChem CID70269171
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)Oc1ccc(OC2CCC2)c(C2=C[C@]3(CCCNC3c3ccccc3)OC2)c1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)32-20-10-11-22(31-19-8-4-9-19)21(14-20)18-15-24(30-16-18)12-5-13-29-23(24)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,19,23,29H,4-5,8-9,12-13,16H2/t23?,24-/m0/s1
InChIKeyZALVHDNDZRNDJP-CGAIIQECSA-N
XLogP5.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The IUPAC name of (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene (CID 70269171) is (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The canonical SMILES for (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene is FC(F)(F)Oc1ccc(OC2CCC2)c(C2=C[C@]3(CCCNC3c3ccccc3)OC2)c1.
What is the InChIKey of (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
The InChIKey is ZALVHDNDZRNDJP-CGAIIQECSA-N. The full InChI is InChI=1S/C25H26F3NO3/c26-25(27,28)32-20-10-11-22(31-19-8-4-9-19)21(14-20)18-15-24(30-16-18)12-5-13-29-23(24)17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,19,23,29H,4-5,8-9,12-13,16H2/t23?,24-/m0/s1.
What are the key properties of (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene?
(5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene has a molecular weight of 445.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-cyclobutyloxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 70269171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).