9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H24F4N4O3 — CID 118745143

IUPAC9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c1-22-13-17(11-21-22)24-10-8-19(18(24)25)7-2-9-23(14-19)12-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-10,12,14H2,1H3;(H,6,7)
InChIKeyPHWWCYYMZSXDDB-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.21
Rot. Bonds3

About 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745143) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745143
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN4O.C2HF3O2/c1-22-13-17(11-21-22)24-10-8-19(18(24)25)7-2-9-23(14-19)12-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-10,12,14H2,1H3;(H,6,7)
InChIKeyPHWWCYYMZSXDDB-UHFFFAOYSA-N
XLogP3.21
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118745143) is 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PHWWCYYMZSXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O.C2HF3O2/c1-22-13-17(11-21-22)24-10-8-19(18(24)25)7-2-9-23(14-19)12-15-3-5-16(20)6-4-15;3-2(4,5)1(6)7/h3-6,11,13H,2,7-10,12,14H2,1H3;(H,6,7).
What are the key properties of 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).