8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H24F3N3O3 — CID 155849894

IUPAC8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C2COC3(CCN(Cc4cnc[nH]4)CC3)C2)cc1
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-2-4-15(5-3-1)16-10-18(22-13-16)6-8-21(9-7-18)12-17-11-19-14-20-17;3-2(4,5)1(6)7/h1-5,11,14,16H,6-10,12-13H2,(H,19,20);(H,6,7)
InChIKeyLGQAYNZOUYECFH-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.58
Rot. Bonds3

About 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155849894) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155849894
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C2COC3(CCN(Cc4cnc[nH]4)CC3)C2)cc1
InChIInChI=1S/C18H23N3O.C2HF3O2/c1-2-4-15(5-3-1)16-10-18(22-13-16)6-8-21(9-7-18)12-17-11-19-14-20-17;3-2(4,5)1(6)7/h1-5,11,14,16H,6-10,12-13H2,(H,19,20);(H,6,7)
InChIKeyLGQAYNZOUYECFH-UHFFFAOYSA-N
XLogP3.58
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155847491
1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 118744656
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696954
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
(5-methylpyrazin-2-yl)-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134078916
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
8-(cyclopropylmethyl)-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane
CID 118746332
8-(1H-imidazol-5-ylmethyl)-2-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72908532

Frequently Asked Questions

What is the IUPAC name of 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155849894) is 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C2COC3(CCN(Cc4cnc[nH]4)CC3)C2)cc1.
What is the InChIKey of 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LGQAYNZOUYECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C2HF3O2/c1-2-4-15(5-3-1)16-10-18(22-13-16)6-8-21(9-7-18)12-17-11-19-14-20-17;3-2(4,5)1(6)7/h1-5,11,14,16H,6-10,12-13H2,(H,19,20);(H,6,7).
What are the key properties of 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).