(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H24F3N3O3S — CID 93145886

IUPAC(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@H]1NC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H24F3N3O3S/c1-16-20(29)28(15-17-6-3-2-4-7-17)21(26-16)10-12-27(13-11-21)32(30,31)19-9-5-8-18(14-19)22(23,24)25/h2-9,14,16,26H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyBNAWCFZEGSRGOU-MRXNPFEDSA-N
MW467.51 g/mol
LogP3.21
Rot. Bonds4

About (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145886) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145886
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC[C@H]1NC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H24F3N3O3S/c1-16-20(29)28(15-17-6-3-2-4-7-17)21(26-16)10-12-27(13-11-21)32(30,31)19-9-5-8-18(14-19)22(23,24)25/h2-9,14,16,26H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyBNAWCFZEGSRGOU-MRXNPFEDSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478821
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145356
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11577002
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
N-(4-phenylbutan-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42909030
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
N,N-dimethyl-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4555091
(2S)-8-(4-fluorophenyl)sulfonyl-2-methyl-4-[(1S)-1-phenylethyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145915

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145886) is (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is C[C@H]1NC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is BNAWCFZEGSRGOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-16-20(29)28(15-17-6-3-2-4-7-17)21(26-16)10-12-27(13-11-21)32(30,31)19-9-5-8-18(14-19)22(23,24)25/h2-9,14,16,26H,10-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 467.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).