4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H22F3N3O4 — CID 155844440

IUPAC4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(c2ccccc2)C2(CCN(C(=O)c3ccccn3)CC2)N1
InChIInChI=1S/C20H21N3O2.C2HF3O2/c24-18-14-16(15-6-2-1-3-7-15)20(22-18)9-12-23(13-10-20)19(25)17-8-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-14H2,(H,22,24);(H,6,7)
InChIKeyHXIFABJZWXYURB-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.99
Rot. Bonds2

About 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155844440) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155844440
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC(c2ccccc2)C2(CCN(C(=O)c3ccccn3)CC2)N1
InChIInChI=1S/C20H21N3O2.C2HF3O2/c24-18-14-16(15-6-2-1-3-7-15)20(22-18)9-12-23(13-10-20)19(25)17-8-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-14H2,(H,22,24);(H,6,7)
InChIKeyHXIFABJZWXYURB-UHFFFAOYSA-N
XLogP2.99
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S)-8-benzoyl-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97470012
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829009
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843116
8-(2-fluorobenzoyl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131648127
8-(2-methylfuran-3-carbonyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 134074647
4-pyridin-3-yl-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131648546
4-pyridin-4-yl-8-(thiophene-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118744989
(4S)-4-pyridin-4-yl-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469996
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
8-(5-ethylpyrimidin-2-yl)-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155838844
(4R)-8-(oxane-4-carbonyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97469703
(4S)-4-pyridin-3-yl-8-(1H-pyrrole-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469794

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155844440) is 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(c2ccccc2)C2(CCN(C(=O)c3ccccn3)CC2)N1.
What is the InChIKey of 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HXIFABJZWXYURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C2HF3O2/c24-18-14-16(15-6-2-1-3-7-15)20(22-18)9-12-23(13-10-20)19(25)17-8-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,16H,9-10,12-14H2,(H,22,24);(H,6,7).
What are the key properties of 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).