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

C25H24F3NO3 — CID 10939163

IUPAC(3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2ccoc2)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C25H24F3NO3/c26-25(27,28)32-20-7-8-21(18-9-12-30-15-18)22(13-20)19-14-24(31-16-19)10-4-11-29-23(24)17-5-2-1-3-6-17/h1-3,5-9,12-13,15,19,23,29H,4,10-11,14,16H2/t19-,23+,24-/m1/s1
InChIKeyZCJKRVRAIIUTAY-VEXUSMLFSA-N
MW443.47 g/mol
LogP6.21
Rot. Bonds4

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

(3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 10939163) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID10939163
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name(3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2ccoc2)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C25H24F3NO3/c26-25(27,28)32-20-7-8-21(18-9-12-30-15-18)22(13-20)19-14-24(31-16-19)10-4-11-29-23(24)17-5-2-1-3-6-17/h1-3,5-9,12-13,15,19,23,29H,4,10-11,14,16H2/t19-,23+,24-/m1/s1
InChIKeyZCJKRVRAIIUTAY-VEXUSMLFSA-N
XLogP6.21
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 10939163) is (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)Oc1ccc(-c2ccoc2)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1.
What is the InChIKey of (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is ZCJKRVRAIIUTAY-VEXUSMLFSA-N. The full InChI is InChI=1S/C25H24F3NO3/c26-25(27,28)32-20-7-8-21(18-9-12-30-15-18)22(13-20)19-14-24(31-16-19)10-4-11-29-23(24)17-5-2-1-3-6-17/h1-3,5-9,12-13,15,19,23,29H,4,10-11,14,16H2/t19-,23+,24-/m1/s1.
What are the key properties of (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 443.47 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-3-[2-(furan-3-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 10939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).