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

C27H36ClF2N3O4S — CID 164515121

IUPAC7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C27H36ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)11-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-17(8-6-16)33-12-27(29,30)13-33/h10,14,16-17,19,21H,5-9,11-13H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyIYUIZCKMXGOJCW-UHFFFAOYSA-N
MW572.12 g/mol
LogP4.63
Rot. Bonds6

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

7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515121) has the molecular formula C27H36ClF2N3O4S and a molecular weight of 572.12 g/mol. Its IUPAC name is 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID164515121
Molecular FormulaC27H36ClF2N3O4S
Molecular Weight572.12 g/mol
Exact Mass571.21
IUPAC Name7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C27H36ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)11-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-17(8-6-16)33-12-27(29,30)13-33/h10,14,16-17,19,21H,5-9,11-13H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyIYUIZCKMXGOJCW-UHFFFAOYSA-N
XLogP4.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.12
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 164515121) is 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)(F)C3)CC1)O2.
What is the InChIKey of 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IYUIZCKMXGOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)11-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-17(8-6-16)33-12-27(29,30)13-33/h10,14,16-17,19,21H,5-9,11-13H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 572.12 g/mol, XLogP of 4.63, 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-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).