(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C22H32F3N3O3S — CID 97478821

IUPAC(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@H]1NC2(CCN(S(=O)(=O)C(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H32F3N3O3S/c1-15(2)12-19-20(29)28(14-17-6-5-7-18(13-17)22(23,24)25)21(26-19)8-10-27(11-9-21)32(30,31)16(3)4/h5-7,13,15-16,19,26H,8-12,14H2,1-4H3/t19-/m1/s1
InChIKeyJDNBZBCXJZCBFO-LJQANCHMSA-N
MW475.58 g/mol
LogP3.58
Rot. Bonds6

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

(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 97478821) has the molecular formula C22H32F3N3O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID97478821
Molecular FormulaC22H32F3N3O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)C[C@H]1NC2(CCN(S(=O)(=O)C(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H32F3N3O3S/c1-15(2)12-19-20(29)28(14-17-6-5-7-18(13-17)22(23,24)25)21(26-19)8-10-27(11-9-21)32(30,31)16(3)4/h5-7,13,15-16,19,26H,8-12,14H2,1-4H3/t19-/m1/s1
InChIKeyJDNBZBCXJZCBFO-LJQANCHMSA-N
XLogP3.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147524
8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145213
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093
(2R)-8-ethylsulfonyl-4-(2-methoxyethyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478819
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
2-benzyl-4-prop-2-ynyl-8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87595211
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 97478821) is (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)C[C@H]1NC2(CCN(S(=O)(=O)C(C)C)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is JDNBZBCXJZCBFO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32F3N3O3S/c1-15(2)12-19-20(29)28(14-17-6-5-7-18(13-17)22(23,24)25)21(26-19)8-10-27(11-9-21)32(30,31)16(3)4/h5-7,13,15-16,19,26H,8-12,14H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
(2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 475.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylpropyl)-8-propan-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97478821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).