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

C24H30Cl2F3N3O4 — CID 164515129

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

7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 164515129) has the molecular formula C24H30Cl2F3N3O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 164515129
• Molecular Formula: C24H30Cl2F3N3O4
• Molecular Weight: 552.42 g/mol
• Exact Mass: 551.16
• IUPAC Name: 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1c(C(=O)NCC2C(=O)NC(C)CC2Cl)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2
• InChI: InChI=1S/C24H30Cl2F3N3O4/c1-12-8-17(25)16(22(34)31-12)10-30-21(33)15-9-18(26)20-19(13(15)2)35-23(3,36-20)14-4-6-32(7-5-14)11-24(27,28)29/h9,12,14,16-17H,4-8,10-11H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: NESZRIJKWIBNJD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 164515129) is 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is Cc1c(C(=O)NCC2C(=O)NC(C)CC2Cl)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2.

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

The InChIKey is NESZRIJKWIBNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2F3N3O4/c1-12-8-17(25)16(22(34)31-12)10-30-21(33)15-9-18(26)20-19(13(15)2)35-23(3,36-20)14-4-6-32(7-5-14)11-24(27,28)29/h9,12,14,16-17H,4-8,10-11H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(4-chloro-6-methyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164515129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).