8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H24F4N4O4 — CID 155839748

IUPAC8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O2.C2HF3O2/c17-13-10-18-15(19-11-13)21-3-1-16(2-4-21)9-14(12-23-16)20-5-7-22-8-6-20;3-2(4,5)1(6)7/h10-11,14H,1-9,12H2;(H,6,7)
InChIKeyONOHVKQHPWYDJN-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.71
Rot. Bonds2

About 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155839748) has the molecular formula C18H24F4N4O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155839748
Molecular FormulaC18H24F4N4O4
Molecular Weight436.41 g/mol
Exact Mass436.17
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O2.C2HF3O2/c17-13-10-18-15(19-11-13)21-3-1-16(2-4-21)9-14(12-23-16)20-5-7-22-8-6-20;3-2(4,5)1(6)7/h10-11,14H,1-9,12H2;(H,6,7)
InChIKeyONOHVKQHPWYDJN-UHFFFAOYSA-N
XLogP1.71
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
1-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
CID 118743024
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745727
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021444
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127023462

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155839748) is 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ONOHVKQHPWYDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2.C2HF3O2/c17-13-10-18-15(19-11-13)21-3-1-16(2-4-21)9-14(12-23-16)20-5-7-22-8-6-20;3-2(4,5)1(6)7/h10-11,14H,1-9,12H2;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).