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

C22H21F4N3O4 — CID 155830883

IUPAC8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)CC1c1cccnc1
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c21-16-5-1-3-14(11-16)19(26)24-9-6-20(7-10-24)12-17(18(25)23-20)15-4-2-8-22-13-15;3-2(4,5)1(6)7/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,23,25);(H,6,7)
InChIKeyNGUNXCVQXRXHQV-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.13
Rot. Bonds2

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

8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155830883) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155830883
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)CC1c1cccnc1
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c21-16-5-1-3-14(11-16)19(26)24-9-6-20(7-10-24)12-17(18(25)23-20)15-4-2-8-22-13-15;3-2(4,5)1(6)7/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,23,25);(H,6,7)
InChIKeyNGUNXCVQXRXHQV-UHFFFAOYSA-N
XLogP3.13
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(3-fluorobenzoyl)-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-(2-methylbenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155842799
(3-fluorophenyl)-(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826996
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
8-(3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72865421
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
(3R)-8-(3-methoxybenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97207184
3-pyridin-4-yl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171706601
3-phenyl-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 134072386
(3S)-3-pyridin-3-yl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469532
8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742826
(3S)-8-(2-ethylpyrimidine-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97190010

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155830883) is 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)CC1c1cccnc1.
What is the InChIKey of 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NGUNXCVQXRXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C2HF3O2/c21-16-5-1-3-14(11-16)19(26)24-9-6-20(7-10-24)12-17(18(25)23-20)15-4-2-8-22-13-15;3-2(4,5)1(6)7/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,23,25);(H,6,7).
What are the key properties of 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorobenzoyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).