(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4 — CID 155850175

IUPAC(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCC2(CC(n3ccnc3)CO2)C1
InChIInChI=1S/C17H20N4O2.C2HF3O2/c22-16(15-4-1-2-6-19-15)20-8-3-5-17(12-20)10-14(11-23-17)21-9-7-18-13-21;3-2(4,5)1(6)7/h1-2,4,6-7,9,13-14H,3,5,8,10-12H2;(H,6,7)
InChIKeyYOLPIPGYCCWJOW-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.55
Rot. Bonds2

About (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155850175) has the molecular formula C19H21F3N4O4 and a molecular weight of 426.40 g/mol. Its IUPAC name is (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155850175
Molecular FormulaC19H21F3N4O4
Molecular Weight426.40 g/mol
Exact Mass426.15
IUPAC Name(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCC2(CC(n3ccnc3)CO2)C1
InChIInChI=1S/C17H20N4O2.C2HF3O2/c22-16(15-4-1-2-6-19-15)20-8-3-5-17(12-20)10-14(11-23-17)21-9-7-18-13-21;3-2(4,5)1(6)7/h1-2,4,6-7,9,13-14H,3,5,8,10-12H2;(H,6,7)
InChIKeyYOLPIPGYCCWJOW-UHFFFAOYSA-N
XLogP2.55
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-thiophen-3-ylmethanone
CID 134075043
[(3S,5S)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methylfuran-3-yl)methanone
CID 97371862
pyridin-2-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134079023
(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 124519946
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155854814
pyridin-2-yl-[(3S,5R)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97371619
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837773
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022408
(1-fluorocyclobutyl)-(3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 131685167

Frequently Asked Questions

What is the IUPAC name of (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155850175) is (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCCC2(CC(n3ccnc3)CO2)C1.
What is the InChIKey of (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YOLPIPGYCCWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.C2HF3O2/c22-16(15-4-1-2-6-19-15)20-8-3-5-17(12-20)10-14(11-23-17)21-9-7-18-13-21;3-2(4,5)1(6)7/h1-2,4,6-7,9,13-14H,3,5,8,10-12H2;(H,6,7).
What are the key properties of (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).