2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C22H21F6N3O5S — CID 155843920

IUPAC2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S.C2HF3O2/c1-24-11-19(27)26(15-4-2-3-14(21)9-15)13-20(24)7-8-25(12-20)30(28,29)16-5-6-17(22)18(23)10-16;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3;(H,6,7)
InChIKeyAJKGOFYCDDURAL-UHFFFAOYSA-N
MW553.48 g/mol
LogP2.85
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155843920) has the molecular formula C22H21F6N3O5S and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155843920
Molecular FormulaC22H21F6N3O5S
Molecular Weight553.48 g/mol
Exact Mass553.11
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F3N3O3S.C2HF3O2/c1-24-11-19(27)26(15-4-2-3-14(21)9-15)13-20(24)7-8-25(12-20)30(28,29)16-5-6-17(22)18(23)10-16;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3;(H,6,7)
InChIKeyAJKGOFYCDDURAL-UHFFFAOYSA-N
XLogP2.85
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-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

Related Compounds

2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155844317
9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155854451
9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155857624
2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155841712
2-benzylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131647756
2-butylsulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131642895
9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155835268
6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118744259
2-(4-methoxyphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131649770
(5R)-2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373562
(5R)-9-(3-fluorophenyl)-6-methyl-2-(naphthalene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373560
9-(3-fluorophenyl)-2-(furan-2-carbonyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131657226

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155843920) is 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2cccc(F)c2)CC12CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is AJKGOFYCDDURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S.C2HF3O2/c1-24-11-19(27)26(15-4-2-3-14(21)9-15)13-20(24)7-8-25(12-20)30(28,29)16-5-6-17(22)18(23)10-16;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3;(H,6,7).
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.48 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).