(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C22H24F3N3O4 — CID 155827533

IUPAC(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H23N3O2.C2HF3O2/c24-19(17-5-4-10-21-15-17)23-13-14-25-20(16-23)8-11-22(12-9-20)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-7,10,15H,8-9,11-14,16H2;(H,6,7)
InChIKeyCYUUHROMDCJZHT-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.23
Rot. Bonds2

About (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827533) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827533
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H23N3O2.C2HF3O2/c24-19(17-5-4-10-21-15-17)23-13-14-25-20(16-23)8-11-22(12-9-20)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-7,10,15H,8-9,11-14,16H2;(H,6,7)
InChIKeyCYUUHROMDCJZHT-UHFFFAOYSA-N
XLogP3.23
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;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

Related Compounds

pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848821
[9-(5-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 97450891
[3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155857322
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
[9-(1-benzothiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 46238799
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589
(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835494
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616
(10,10-difluoro-2-pyridin-3-yl-2,7-diazaspiro[4.5]decan-7-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155856748
[2-(3-methoxy-1,2-oxazole-5-carbonyl)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 155870453

Frequently Asked Questions

What is the IUPAC name of (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827533) is (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2(CCN(c3ccccc3)CC2)C1.
What is the InChIKey of (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CYUUHROMDCJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C2HF3O2/c24-19(17-5-4-10-21-15-17)23-13-14-25-20(16-23)8-11-22(12-9-20)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-7,10,15H,8-9,11-14,16H2;(H,6,7).
What are the key properties of (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).