(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C22H27F5N2O5 — CID 155828081

IUPAC(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)OCCC2CCOc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F2N2O3.C2HF3O2/c21-20(22)12-15(13-20)18(25)24-8-5-19(6-9-24)16(4-11-27-19)3-10-26-17-2-1-7-23-14-17;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2;(H,6,7)
InChIKeyZAGYQBFJYLXQJM-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.93
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828081) has the molecular formula C22H27F5N2O5 and a molecular weight of 494.46 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155828081
Molecular FormulaC22H27F5N2O5
Molecular Weight494.46 g/mol
Exact Mass494.18
IUPAC Name(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)OCCC2CCOc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F2N2O3.C2HF3O2/c21-20(22)12-15(13-20)18(25)24-8-5-19(6-9-24)16(4-11-27-19)3-10-26-17-2-1-7-23-14-17;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2;(H,6,7)
InChIKeyZAGYQBFJYLXQJM-UHFFFAOYSA-N
XLogP3.93
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155847310
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839117
[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 133140773
(5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862477
2-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-1-pyrrolidin-1-ylethanone
CID 133141658
[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155868641
(3,3-difluorocyclobutyl)-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131650244
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859647
4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155837613
(2-methylpyrazol-3-yl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143459
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155866399

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155828081) is (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC(F)(F)C1)N1CCC2(CC1)OCCC2CCOc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZAGYQBFJYLXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3.C2HF3O2/c21-20(22)12-15(13-20)18(25)24-8-5-19(6-9-24)16(4-11-27-19)3-10-26-17-2-1-7-23-14-17;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2;(H,6,7).
What are the key properties of (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 494.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).