2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 155836455

IUPAC2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CCOCC2COc2cccnc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-19(12-16-3-4-16)22-9-5-20(6-10-22)7-11-24-14-17(20)15-25-18-2-1-8-21-13-18;3-2(4,5)1(6)7/h1-2,8,13,16-17H,3-7,9-12,14-15H2;(H,6,7)
InChIKeyBQWUQQRBEISHIG-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.54
Rot. Bonds5

About 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836455) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155836455
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCC2(CCOCC2COc2cccnc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O3.C2HF3O2/c23-19(12-16-3-4-16)22-9-5-20(6-10-22)7-11-24-14-17(20)15-25-18-2-1-8-21-13-18;3-2(4,5)1(6)7/h1-2,8,13,16-17H,3-7,9-12,14-15H2;(H,6,7)
InChIKeyBQWUQQRBEISHIG-UHFFFAOYSA-N
XLogP3.54
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131647418
(5S)-9-(cyclopropylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97485813
cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97476184
2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155866399
(5R)-9-methylsulfonyl-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97475976
9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131662657
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
2-cyclopentyl-1-[(3S)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418347
1-[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 97418516
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
(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
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839117

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155836455) is 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CCC2(CCOCC2COc2cccnc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BQWUQQRBEISHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c23-19(12-16-3-4-16)22-9-5-20(6-10-22)7-11-24-14-17(20)15-25-18-2-1-8-21-13-18;3-2(4,5)1(6)7/h1-2,8,13,16-17H,3-7,9-12,14-15H2;(H,6,7).
What are the key properties of 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).