8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H24F3N3O4 — CID 155842799

IUPAC8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N1CCC2(CC1)CC(c1cccnc1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2.C2HF3O2/c1-15-5-2-3-7-17(15)20(26)24-11-8-21(9-12-24)13-18(19(25)23-21)16-6-4-10-22-14-16;3-2(4,5)1(6)7/h2-7,10,14,18H,8-9,11-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyXTRXGEHUPKFNBY-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.30
Rot. Bonds2

About 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155842799) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155842799
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N1CCC2(CC1)CC(c1cccnc1)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2.C2HF3O2/c1-15-5-2-3-7-17(15)20(26)24-11-8-21(9-12-24)13-18(19(25)23-21)16-6-4-10-22-14-16;3-2(4,5)1(6)7/h2-7,10,14,18H,8-9,11-13H2,1H3,(H,23,25);(H,6,7)
InChIKeyXTRXGEHUPKFNBY-UHFFFAOYSA-N
XLogP3.30
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155830883
3-pyridin-3-yl-8-(1,3-thiazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653725
(3R)-3-pyridin-3-yl-8-(1,3-thiazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97391633
3-phenyl-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 134072386
3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171706601
8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742830
(3R)-8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97203710
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742826
(3S)-3-pyridin-3-yl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469532
(3R)-3-phenyl-8-(5-propyl-1H-pyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97204422
8-(3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72865421

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155842799) is 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N1CCC2(CC1)CC(c1cccnc1)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XTRXGEHUPKFNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C2HF3O2/c1-15-5-2-3-7-17(15)20(26)24-11-8-21(9-12-24)13-18(19(25)23-21)16-6-4-10-22-14-16;3-2(4,5)1(6)7/h2-7,10,14,18H,8-9,11-13H2,1H3,(H,23,25);(H,6,7).
What are the key properties of 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).