(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H20F3N3O4 — CID 127023256

IUPAC(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1
InChIInChI=1S/C19H19N3O2.C2HF3O2/c23-17(15-7-4-9-20-11-15)22-12-16(14-5-2-1-3-6-14)19(13-22)8-10-21-18(19)24;3-2(4,5)1(6)7/h1-7,9,11,16H,8,10,12-13H2,(H,21,24);(H,6,7)/t16-,19+;/m0./s1
InChIKeyWJVHYSIIOBUVSP-ZKKBRJJYSA-N
MW435.40 g/mol
LogP2.46
Rot. Bonds2

About (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127023256) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127023256
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1
InChIInChI=1S/C19H19N3O2.C2HF3O2/c23-17(15-7-4-9-20-11-15)22-12-16(14-5-2-1-3-6-14)19(13-22)8-10-21-18(19)24;3-2(4,5)1(6)7/h1-7,9,11,16H,8,10,12-13H2,(H,21,24);(H,6,7)/t16-,19+;/m0./s1
InChIKeyWJVHYSIIOBUVSP-ZKKBRJJYSA-N
XLogP2.46
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9S)-2,9-dimethyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155847909
(5S,9S)-9-phenyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97392354
tert-butyl (5R,9S)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 124518790
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
(5S,9S)-7-(2,5-dimethylfuran-3-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392356
(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869142
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696317
(5S,9S)-9-methyl-7-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124812787
(5S,9S)-2-methyl-9-phenyl-7-(pyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471880
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744317
7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155827489

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 127023256) is (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1.
What is the InChIKey of (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WJVHYSIIOBUVSP-ZKKBRJJYSA-N. The full InChI is InChI=1S/C19H19N3O2.C2HF3O2/c23-17(15-7-4-9-20-11-15)22-12-16(14-5-2-1-3-6-14)19(13-22)8-10-21-18(19)24;3-2(4,5)1(6)7/h1-7,9,11,16H,8,10,12-13H2,(H,21,24);(H,6,7)/t16-,19+;/m0./s1.
What are the key properties of (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).