4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene

C25H29ClF3N3O3S — CID 160918469

IUPAC4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccccc2)C1=O.FC(F)(F)c1ccccc1Cl
InChIInChI=1S/C18H25N3O3S.C7H4ClF3/c1-25-12-7-15-16(22)21(13-14-5-3-2-4-6-14)18(19-15)8-10-20(11-9-18)17(23)24;8-6-4-2-1-3-5(6)7(9,10)11/h2-6,15,19H,7-13H2,1H3,(H,23,24);1-4H
InChIKeySRSIDLFUUGOZCC-UHFFFAOYSA-N
MW544.04 g/mol
LogP5.57
Rot. Bonds5

About 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene

4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene (PubChem CID 160918469) has the molecular formula C25H29ClF3N3O3S and a molecular weight of 544.04 g/mol. Its IUPAC name is 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
PubChem CID160918469
Molecular FormulaC25H29ClF3N3O3S
Molecular Weight544.04 g/mol
Exact Mass543.16
IUPAC Name4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccccc2)C1=O.FC(F)(F)c1ccccc1Cl
InChIInChI=1S/C18H25N3O3S.C7H4ClF3/c1-25-12-7-15-16(22)21(13-14-5-3-2-4-6-14)18(19-15)8-10-20(11-9-18)17(23)24;8-6-4-2-1-3-5(6)7(9,10)11/h2-6,15,19H,7-13H2,1H3,(H,23,24);1-4H
InChIKeySRSIDLFUUGOZCC-UHFFFAOYSA-N
XLogP5.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene (CID 160918469) is 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene is CSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccccc2)C1=O.FC(F)(F)c1ccccc1Cl.
What is the InChIKey of 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene?
The InChIKey is SRSIDLFUUGOZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.C7H4ClF3/c1-25-12-7-15-16(22)21(13-14-5-3-2-4-6-14)18(19-15)8-10-20(11-9-18)17(23)24;8-6-4-2-1-3-5(6)7(9,10)11/h2-6,15,19H,7-13H2,1H3,(H,23,24);1-4H.
What are the key properties of 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene?
4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene has a molecular weight of 544.04 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 160918469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).