[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C21H32F3N5O4 — CID 155867697

IUPAC[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(CC2CC3(CCN(C(=O)c4ncnn4C)CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.C2HF3O2/c1-15-4-3-7-23(11-15)12-16-10-19(13-26-16)5-8-24(9-6-19)18(25)17-20-14-21-22(17)2;3-2(4,5)1(6)7/h14-16H,3-13H2,1-2H3;(H,6,7)
InChIKeyGMENPJUZBANGSF-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.19
Rot. Bonds3

About [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867697) has the molecular formula C21H32F3N5O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155867697
Molecular FormulaC21H32F3N5O4
Molecular Weight475.51 g/mol
Exact Mass475.24
IUPAC Name[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(CC2CC3(CCN(C(=O)c4ncnn4C)CC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.C2HF3O2/c1-15-4-3-7-23(11-15)12-16-10-19(13-26-16)5-8-24(9-6-19)18(25)17-20-14-21-22(17)2;3-2(4,5)1(6)7/h14-16H,3-13H2,1-2H3;(H,6,7)
InChIKeyGMENPJUZBANGSF-UHFFFAOYSA-N
XLogP2.19
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865122
[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865235
[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865254
(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865341
[2-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865899
[1-(2-Methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869431
(2-methyl-1,2,4-triazol-3-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 129549706
(2-methyl-1,2,4-triazol-3-yl)-[(3R)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 129549709
[(3S)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 129550001
[(3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 129550005
[(3R)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 129550006
[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 129550008

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155867697) is [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CC1CCCN(CC2CC3(CCN(C(=O)c4ncnn4C)CC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GMENPJUZBANGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.C2HF3O2/c1-15-4-3-7-23(11-15)12-16-10-19(13-26-16)5-8-24(9-6-19)18(25)17-20-14-21-22(17)2;3-2(4,5)1(6)7/h14-16H,3-13H2,1-2H3;(H,6,7).
What are the key properties of [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylpiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).