3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 155824643

IUPAC3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(C2COC3(CCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15;3-2(4,5)1(6)7/h5,7,14-16H,1-4,6,8-13H2;(H,6,7)
InChIKeyMDKAYDPBVREIGT-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.74
Rot. Bonds3

About 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155824643) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155824643
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(C2COC3(CCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15;3-2(4,5)1(6)7/h5,7,14-16H,1-4,6,8-13H2;(H,6,7)
InChIKeyMDKAYDPBVREIGT-UHFFFAOYSA-N
XLogP2.74
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155824643) is 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn(C2COC3(CCCN(CC4CCOCC4)C3)C2)cn1.
What is the InChIKey of 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MDKAYDPBVREIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15;3-2(4,5)1(6)7/h5,7,14-16H,1-4,6,8-13H2;(H,6,7).
What are the key properties of 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).