11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C22H28F4N4O3 — CID 155856750

IUPAC11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCCC2(COCCN(c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4O.C2HF3O2/c1-23-9-7-22-19(23)13-24-8-3-6-20(14-24)15-25(10-11-26-16-20)18-5-2-4-17(21)12-18;3-2(4,5)1(6)7/h2,4-5,7,9,12H,3,6,8,10-11,13-16H2,1H3;(H,6,7)
InChIKeySFOSHXHZKNUCPJ-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.31
Rot. Bonds3

About 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155856750) has the molecular formula C22H28F4N4O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155856750
Molecular FormulaC22H28F4N4O3
Molecular Weight472.48 g/mol
Exact Mass472.21
IUPAC Name11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCCC2(COCCN(c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4O.C2HF3O2/c1-23-9-7-22-19(23)13-24-8-3-6-20(14-24)15-25(10-11-26-16-20)18-5-2-4-17(21)12-18;3-2(4,5)1(6)7/h2,4-5,7,9,12H,3,6,8,10-11,13-16H2,1H3;(H,6,7)
InChIKeySFOSHXHZKNUCPJ-UHFFFAOYSA-N
XLogP3.31
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155838829
6-[2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155856859
2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846787
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
6-[(6S)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]pyridine-2-carbonitrile
CID 97494753
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498
(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472103
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472267
4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155841326

Frequently Asked Questions

What is the IUPAC name of 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155856750) is 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCCC2(COCCN(c3cccc(F)c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is SFOSHXHZKNUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.C2HF3O2/c1-23-9-7-22-19(23)13-24-8-3-6-20(14-24)15-25(10-11-26-16-20)18-5-2-4-17(21)12-18;3-2(4,5)1(6)7/h2,4-5,7,9,12H,3,6,8,10-11,13-16H2,1H3;(H,6,7).
What are the key properties of 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 472.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).