N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O6 — CID 155863413

IUPACN-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C1CCC2(CCN(c3cc(OC)ncn3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-7-18-16(22)13-3-4-17(25-13)5-8-21(9-6-17)14-11-15(24-2)20-12-19-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,18,22);(H,6,7)
InChIKeyPTIMFNPBMJSZNR-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.40
Rot. Bonds6

About N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155863413) has the molecular formula C19H27F3N4O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155863413
Molecular FormulaC19H27F3N4O6
Molecular Weight464.44 g/mol
Exact Mass464.19
IUPAC NameN-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C1CCC2(CCN(c3cc(OC)ncn3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-7-18-16(22)13-3-4-17(25-13)5-8-21(9-6-17)14-11-15(24-2)20-12-19-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,18,22);(H,6,7)
InChIKeyPTIMFNPBMJSZNR-UHFFFAOYSA-N
XLogP1.40
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127024003
(2S,3aS,6aS)-4-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024005
(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
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
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-[(3R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155832364
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155837206
(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155838668

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155863413) is N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C1CCC2(CCN(c3cc(OC)ncn3)CC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTIMFNPBMJSZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-7-18-16(22)13-3-4-17(25-13)5-8-21(9-6-17)14-11-15(24-2)20-12-19-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3,(H,18,22);(H,6,7).
What are the key properties of N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).