7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C25H33ClF3N3O4S — CID 164515128

IUPAC7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C25H33ClF3N3O4S/c1-13-9-19(37-4)17(23(34)31-13)11-30-22(33)16-10-18(26)21-20(14(16)2)35-24(3,36-21)15-5-7-32(8-6-15)12-25(27,28)29/h10,13,15,17,19H,5-9,11-12H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyDWPCKQNEULFZKN-UHFFFAOYSA-N
MW564.07 g/mol
LogP4.40
Rot. Bonds6

About 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515128) has the molecular formula C25H33ClF3N3O4S and a molecular weight of 564.07 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515128
Molecular FormulaC25H33ClF3N3O4S
Molecular Weight564.07 g/mol
Exact Mass563.18
IUPAC Name7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C25H33ClF3N3O4S/c1-13-9-19(37-4)17(23(34)31-13)11-30-22(33)16-10-18(26)21-20(14(16)2)35-24(3,36-21)15-5-7-32(8-6-15)12-25(27,28)29/h10,13,15,17,19H,5-9,11-12H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyDWPCKQNEULFZKN-UHFFFAOYSA-N
XLogP4.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 164515128) is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2.
What is the InChIKey of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DWPCKQNEULFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N3O4S/c1-13-9-19(37-4)17(23(34)31-13)11-30-22(33)16-10-18(26)21-20(14(16)2)35-24(3,36-21)15-5-7-32(8-6-15)12-25(27,28)29/h10,13,15,17,19H,5-9,11-12H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 564.07 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).