8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H31F6N5O6 — CID 118746062

IUPAC8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCCC2(C1)CN(Cc1nccn1C)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.2C2HF3O2/c1-15-17(16(2)26-21-15)11-23-7-4-5-19(13-23)14-24(9-10-25-19)12-18-20-6-8-22(18)3;2*3-2(4,5)1(6)7/h6,8H,4-5,7,9-14H2,1-3H3;2*(H,6,7)
InChIKeySHAGXEOIYVRCAR-UHFFFAOYSA-N
MW587.52 g/mol
LogP3.16
Rot. Bonds4

About 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746062) has the molecular formula C23H31F6N5O6 and a molecular weight of 587.52 g/mol. Its IUPAC name is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746062
Molecular FormulaC23H31F6N5O6
Molecular Weight587.52 g/mol
Exact Mass587.22
IUPAC Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCCC2(C1)CN(Cc1nccn1C)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.2C2HF3O2/c1-15-17(16(2)26-21-15)11-23-7-4-5-19(13-23)14-24(9-10-25-19)12-18-20-6-8-22(18)3;2*3-2(4,5)1(6)7/h6,8H,4-5,7,9-14H2,1-3H3;2*(H,6,7)
InChIKeySHAGXEOIYVRCAR-UHFFFAOYSA-N
XLogP3.16
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746062) is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCCC2(C1)CN(Cc1nccn1C)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SHAGXEOIYVRCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.2C2HF3O2/c1-15-17(16(2)26-21-15)11-23-7-4-5-19(13-23)14-24(9-10-25-19)12-18-20-6-8-22(18)3;2*3-2(4,5)1(6)7/h6,8H,4-5,7,9-14H2,1-3H3;2*(H,6,7).
What are the key properties of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).