7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 155863310

IUPAC7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC(n4ccnc4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21;3-2(4,5)1(6)7/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3;(H,6,7)
InChIKeyUPTKESSEYAOUBS-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.48
Rot. Bonds3

About 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155863310) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155863310
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC(n4ccnc4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21;3-2(4,5)1(6)7/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3;(H,6,7)
InChIKeyUPTKESSEYAOUBS-UHFFFAOYSA-N
XLogP2.48
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
2-[[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 155826688
7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843852
8-(5-Ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155848807
N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155852531
7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155855509
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155857602
7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 171693755
(3S,5R)-N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486666
(3S,5R)-N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486672
(3R,5R)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 98778045

Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155863310) is 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC(n4ccnc4)CO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is UPTKESSEYAOUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21;3-2(4,5)1(6)7/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3;(H,6,7).
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).