4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide

C24H39ClF3N7O3S — CID 176832454

About 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide

4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176832454) has the molecular formula C24H39ClF3N7O3S and a molecular weight of 598.14 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 176832454
• Molecular Formula: C24H39ClF3N7O3S
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.25
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C(F)(F)F)NN3)CC2S1
• InChI: InChI=1S/C24H39ClF3N7O3S/c1-11-5-12(13-6-20(25)30-8-17(13)38-2)14(7-29-11)21(36)32-23-31-16-9-35(10-18(16)39-23)22(37)15-3-4-19(34-33-15)24(26,27)28/h11-20,23,29-31,33-34H,3-10H2,1-2H3,(H,32,36)
• InChIKey: DQDGJVJOQMDFSA-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 118.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176832454) is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C(F)(F)F)NN3)CC2S1.

What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is DQDGJVJOQMDFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClF3N7O3S/c1-11-5-12(13-6-20(25)30-8-17(13)38-2)14(7-29-11)21(36)32-23-31-16-9-35(10-18(16)39-23)22(37)15-3-4-19(34-33-15)24(26,27)28/h11-20,23,29-31,33-34H,3-10H2,1-2H3,(H,32,36).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?

4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 598.14 g/mol, XLogP of 0.29, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 176832454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).