(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C24H28F3N3O3 — CID 155852981

IUPAC(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CCC3(CCCN3Cc3cccnc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O.C2HF3O2/c1-18-5-2-7-20(15-18)21(26)24-13-9-22(10-14-24)8-4-12-25(22)17-19-6-3-11-23-16-19;3-2(4,5)1(6)7/h2-3,5-7,11,15-16H,4,8-10,12-14,17H2,1H3;(H,6,7)
InChIKeyQMMQBNSDZOOETK-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.29
Rot. Bonds3

About (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155852981) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155852981
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CCC3(CCCN3Cc3cccnc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O.C2HF3O2/c1-18-5-2-7-20(15-18)21(26)24-13-9-22(10-14-24)8-4-12-25(22)17-19-6-3-11-23-16-19;3-2(4,5)1(6)7/h2-3,5-7,11,15-16H,4,8-10,12-14,17H2,1H3;(H,6,7)
InChIKeyQMMQBNSDZOOETK-UHFFFAOYSA-N
XLogP4.29
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134078359
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824811
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745246
3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
CID 122033555
(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823731
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155862050
[(5S)-1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl]-pyridin-4-ylmethanone
CID 95043573
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
(4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 155865655
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155852981) is (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CCC3(CCCN3Cc3cccnc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QMMQBNSDZOOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C2HF3O2/c1-18-5-2-7-20(15-18)21(26)24-13-9-22(10-14-24)8-4-12-25(22)17-19-6-3-11-23-16-19;3-2(4,5)1(6)7/h2-3,5-7,11,15-16H,4,8-10,12-14,17H2,1H3;(H,6,7).
What are the key properties of (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).