cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

C21H25F3N2O5 — CID 118745300

IUPACcyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O3.C2HF3O2/c22-18(15-4-1-2-5-15)21-10-7-19(8-11-21)12-17(14-23-19)24-16-6-3-9-20-13-16;3-2(4,5)1(6)7/h3-4,6,9,13,17H,1-2,5,7-8,10-12,14H2;(H,6,7)
InChIKeyMRHBOTAUFSGRHR-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.35
Rot. Bonds3

About cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745300) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118745300
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Namecyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O3.C2HF3O2/c22-18(15-4-1-2-5-15)21-10-7-19(8-11-21)12-17(14-23-19)24-16-6-3-9-20-13-16;3-2(4,5)1(6)7/h3-4,6,9,13,17H,1-2,5,7-8,10-12,14H2;(H,6,7)
InChIKeyMRHBOTAUFSGRHR-UHFFFAOYSA-N
XLogP3.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 118745300) is cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCC1)N1CCC2(CC1)CC(Oc1cccnc1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MRHBOTAUFSGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.C2HF3O2/c22-18(15-4-1-2-5-15)21-10-7-19(8-11-21)12-17(14-23-19)24-16-6-3-9-20-13-16;3-2(4,5)1(6)7/h3-4,6,9,13,17H,1-2,5,7-8,10-12,14H2;(H,6,7).
What are the key properties of cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-yl-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).