acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

C22H28F3N3O5 — CID 154920020

IUPACacetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.FC(F)(F)c1cccc(-c2nccn2C2COC3(CCNCC3)C2)c1
InChIInChI=1S/C18H20F3N3O.2C2H4O2/c19-18(20,21)14-3-1-2-13(10-14)16-23-8-9-24(16)15-11-17(25-12-15)4-6-22-7-5-17;2*1-2(3)4/h1-3,8-10,15,22H,4-7,11-12H2;2*1H3,(H,3,4)
InChIKeyKXXRTEGKQXVJJF-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.83
Rot. Bonds2

About acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 154920020) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Nameacetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID154920020
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Nameacetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.FC(F)(F)c1cccc(-c2nccn2C2COC3(CCNCC3)C2)c1
InChIInChI=1S/C18H20F3N3O.2C2H4O2/c19-18(20,21)14-3-1-2-13(10-14)16-23-8-9-24(16)15-11-17(25-12-15)4-6-22-7-5-17;2*1-2(3)4/h1-3,8-10,15,22H,4-7,11-12H2;2*1H3,(H,3,4)
InChIKeyKXXRTEGKQXVJJF-UHFFFAOYSA-N
XLogP3.83
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (CID 154920020) is acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is CC(=O)O.CC(=O)O.FC(F)(F)c1cccc(-c2nccn2C2COC3(CCNCC3)C2)c1.
What is the InChIKey of acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is KXXRTEGKQXVJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O.2C2H4O2/c19-18(20,21)14-3-1-2-13(10-14)16-23-8-9-24(16)15-11-17(25-12-15)4-6-22-7-5-17;2*1-2(3)4/h1-3,8-10,15,22H,4-7,11-12H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 471.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 154920020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).