(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C24H27F4N3O4 — CID 171694300

IUPAC(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C22H26FN3O2.C2HF3O2/c23-20-5-3-19(4-6-20)21(27)26-10-7-22(8-11-26)16-25(12-13-28-17-22)15-18-2-1-9-24-14-18;3-2(4,5)1(6)7/h1-6,9,14H,7-8,10-13,15-17H2;(H,6,7)
InChIKeyXBOAEPDEXFBLNT-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.61
Rot. Bonds3

About (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid

(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171694300) has the molecular formula C24H27F4N3O4 and a molecular weight of 497.49 g/mol. Its IUPAC name is (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID171694300
Molecular FormulaC24H27F4N3O4
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C22H26FN3O2.C2HF3O2/c23-20-5-3-19(4-6-20)21(27)26-10-7-22(8-11-26)16-25(12-13-28-17-22)15-18-2-1-9-24-14-18;3-2(4,5)1(6)7/h1-6,9,14H,7-8,10-13,15-17H2;(H,6,7)
InChIKeyXBOAEPDEXFBLNT-UHFFFAOYSA-N
XLogP3.61
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
3-(2-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694675
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155856866
3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 155902760
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 171694300) is (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.
What is the InChIKey of (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XBOAEPDEXFBLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.C2HF3O2/c23-20-5-3-19(4-6-20)21(27)26-10-7-22(8-11-26)16-25(12-13-28-17-22)15-18-2-1-9-24-14-18;3-2(4,5)1(6)7/h1-6,9,14H,7-8,10-13,15-17H2;(H,6,7).
What are the key properties of (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).