N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155853154

IUPACN-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCOCC3NC(=O)C(C)C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-13(2)17(23)21-14-11-25-9-6-18(14)4-7-22(8-5-18)15-10-16(24-3)20-12-19-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3,(H,21,23);(H,6,7)
InChIKeyOSXCUVTZKHSXGW-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.27
Rot. Bonds4

About N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 155853154) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID155853154
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC NameN-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCOCC3NC(=O)C(C)C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-13(2)17(23)21-14-11-25-9-6-18(14)4-7-22(8-5-18)15-10-16(24-3)20-12-19-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3,(H,21,23);(H,6,7)
InChIKeyOSXCUVTZKHSXGW-UHFFFAOYSA-N
XLogP2.27
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 118191199
[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
CID 122651643
(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824823
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
(4S,4aS,8aS)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827283
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155828919
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
3-[9-(6-Methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155834472

Frequently Asked Questions

What is the IUPAC name of N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 155853154) is N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCOCC3NC(=O)C(C)C)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSXCUVTZKHSXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-13(2)17(23)21-14-11-25-9-6-18(14)4-7-22(8-5-18)15-10-16(24-3)20-12-19-15;3-2(4,5)1(6)7/h10,12-14H,4-9,11H2,1-3H3,(H,21,23);(H,6,7).
What are the key properties of N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).