8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5 — CID 118746900

IUPAC8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-6-18(15-22)4-9-21(10-5-18)14-16-2-12-23-13-3-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7)
InChIKeyZQUJKOYGZBLZPH-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.46
Rot. Bonds3

About 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746900) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746900
Molecular FormulaC22H30F6N4O5
Molecular Weight544.49 g/mol
Exact Mass544.21
IUPAC Name8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-6-18(15-22)4-9-21(10-5-18)14-16-2-12-23-13-3-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7)
InChIKeyZQUJKOYGZBLZPH-UHFFFAOYSA-N
XLogP3.46
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 118745309
2-[[(3S)-oxolan-3-yl]methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane
CID 97392847
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
oxan-4-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97370007
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839117
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
(5S)-9-(cyclopropylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 95715641
(5R)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
CID 97370560
1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842140

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746900) is 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOCC4)CC3)C2)nc1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZQUJKOYGZBLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-6-18(15-22)4-9-21(10-5-18)14-16-2-12-23-13-3-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).