1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O6 — CID 118746383

IUPAC1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19(14-17-2-1-8-21-15-17)22-9-5-20(6-10-22)7-11-23(16-20)18-3-12-25-13-4-18;2*3-2(4,5)1(6)7/h1-2,8,15,18H,3-7,9-14,16H2;2*(H,6,7)
InChIKeyFQNQGYUEZYMBMH-UHFFFAOYSA-N
MW571.52 g/mol
LogP3.38
Rot. Bonds3

About 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746383) has the molecular formula C24H31F6N3O6 and a molecular weight of 571.52 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746383
Molecular FormulaC24H31F6N3O6
Molecular Weight571.52 g/mol
Exact Mass571.21
IUPAC Name1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19(14-17-2-1-8-21-15-17)22-9-5-20(6-10-22)7-11-23(16-20)18-3-12-25-13-4-18;2*3-2(4,5)1(6)7/h1-2,8,15,18H,3-7,9-14,16H2;2*(H,6,7)
InChIKeyFQNQGYUEZYMBMH-UHFFFAOYSA-N
XLogP3.38
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5R)-2-[(3S)-oxolan-3-yl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
CID 98776791
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827126
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
1-[9-[(3S)-oxolan-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-pyridin-3-ylethanone
CID 97450931
[2-(oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155832394
2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833316
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746887
2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848928
2-pyridin-3-yl-1-(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 98776766
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746383) is 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1cccnc1)N1CCC2(CC1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FQNQGYUEZYMBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2C2HF3O2/c24-19(14-17-2-1-8-21-15-17)22-9-5-20(6-10-22)7-11-23(16-20)18-3-12-25-13-4-18;2*3-2(4,5)1(6)7/h1-2,8,15,18H,3-7,9-14,16H2;2*(H,6,7).
What are the key properties of 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).