2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C21H25F4N3O2S — CID 155825729

IUPAC2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(CN2CCC3(CCCN(Cc4nccs4)C3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3S.C2HF3O2/c20-17-4-1-3-16(11-17)12-23-9-6-19(15-23)5-2-8-22(14-19)13-18-21-7-10-24-18;3-2(4,5)1(6)7/h1,3-4,7,10-11H,2,5-6,8-9,12-15H2;(H,6,7)
InChIKeyLHOFNNQTJNQDSO-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.40
Rot. Bonds4

About 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155825729) has the molecular formula C21H25F4N3O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155825729
Molecular FormulaC21H25F4N3O2S
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Name2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(CN2CCC3(CCCN(Cc4nccs4)C3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3S.C2HF3O2/c20-17-4-1-3-16(11-17)12-23-9-6-19(15-23)5-2-8-22(14-19)13-18-21-7-10-24-18;3-2(4,5)1(6)7/h1,3-4,7,10-11H,2,5-6,8-9,12-15H2;(H,6,7)
InChIKeyLHOFNNQTJNQDSO-UHFFFAOYSA-N
XLogP4.40
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;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 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155825729) is 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Fc1cccc(CN2CCC3(CCCN(Cc4nccs4)C3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is LHOFNNQTJNQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3S.C2HF3O2/c20-17-4-1-3-16(11-17)12-23-9-6-19(15-23)5-2-8-22(14-19)13-18-21-7-10-24-18;3-2(4,5)1(6)7/h1,3-4,7,10-11H,2,5-6,8-9,12-15H2;(H,6,7).
What are the key properties of 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).