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

C27H37ClFN3O4S — CID 164515126

About 7-chloro-2-[4-(3-fluoroazetidin-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-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515126) has the molecular formula C27H37ClFN3O4S and a molecular weight of 554.13 g/mol. Its IUPAC name is 7-chloro-2-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 164515126
• Molecular Formula: C27H37ClFN3O4S
• Molecular Weight: 554.13 g/mol
• Exact Mass: 553.22
• IUPAC Name: 7-chloro-2-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSC1CC(C)NC(=O)C1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)C3)CC1)O2
• InChI: InChI=1S/C27H37ClFN3O4S/c1-14-9-22(37-4)20(26(34)31-14)11-30-25(33)19-10-21(28)24-23(15(19)2)35-27(3,36-24)16-5-7-18(8-6-16)32-12-17(29)13-32/h10,14,16-18,20,22H,5-9,11-13H2,1-4H3,(H,30,33)(H,31,34)
• InChIKey: JDYFMDVNYGMBKW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.13
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(3-fluoroazetidin-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-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 164515126) is 7-chloro-2-[4-(3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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)C3)CC1)O2.

What is the InChIKey of 7-chloro-2-[4-(3-fluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxopiperidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is JDYFMDVNYGMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN3O4S/c1-14-9-22(37-4)20(26(34)31-14)11-30-25(33)19-10-21(28)24-23(15(19)2)35-27(3,36-24)16-5-7-18(8-6-16)32-12-17(29)13-32/h10,14,16-18,20,22H,5-9,11-13H2,1-4H3,(H,30,33)(H,31,34).

What are the key properties of 7-chloro-2-[4-(3-fluoroazetidin-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-fluoroazetidin-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 554.13 g/mol, XLogP of 4.33, 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-fluoroazetidin-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 164515126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).