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

C25H24F3N3O2 — CID 56974811

IUPAC(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2cnccn2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)33-19-7-8-20(22-15-29-11-12-30-22)21(13-19)18-14-24(32-16-18)9-4-10-31-23(24)17-5-2-1-3-6-17/h1-3,5-8,11-13,15,18,23,31H,4,9-10,14,16H2/t18-,23-,24+/m0/s1
InChIKeyKLMOSZRSTMUTBP-GKVQRAMASA-N
MW455.48 g/mol
LogP5.41
Rot. Bonds4

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

(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 56974811) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID56974811
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-c2cnccn2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)33-19-7-8-20(22-15-29-11-12-30-22)21(13-19)18-14-24(32-16-18)9-4-10-31-23(24)17-5-2-1-3-6-17/h1-3,5-8,11-13,15,18,23,31H,4,9-10,14,16H2/t18-,23-,24+/m0/s1
InChIKeyKLMOSZRSTMUTBP-GKVQRAMASA-N
XLogP5.41
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane (CID 56974811) is (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)Oc1ccc(-c2cnccn2)c([C@@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1.
What is the InChIKey of (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is KLMOSZRSTMUTBP-GKVQRAMASA-N. The full InChI is InChI=1S/C25H24F3N3O2/c26-25(27,28)33-19-7-8-20(22-15-29-11-12-30-22)21(13-19)18-14-24(32-16-18)9-4-10-31-23(24)17-5-2-1-3-6-17/h1-3,5-8,11-13,15,18,23,31H,4,9-10,14,16H2/t18-,23-,24+/m0/s1.
What are the key properties of (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane?
(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 455.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 56974811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).