8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H24F4N4O3 — CID 118743349

IUPAC8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14;3-2(4,5)1(6)7/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25);(H,6,7)
InChIKeyQYGRUUJQBATVAZ-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.83
Rot. Bonds3

About 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743349) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743349
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14;3-2(4,5)1(6)7/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25);(H,6,7)
InChIKeyQYGRUUJQBATVAZ-UHFFFAOYSA-N
XLogP2.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118743349) is 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QYGRUUJQBATVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O.C2HF3O2/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14;3-2(4,5)1(6)7/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25);(H,6,7).
What are the key properties of 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).