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

C27H44ClF3N6O3S — CID 176832865

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

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176832865) has the molecular formula C27H44ClF3N6O3S and a molecular weight of 625.20 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• PubChem CID: 176832865
• Molecular Formula: C27H44ClF3N6O3S
• Molecular Weight: 625.20 g/mol
• Exact Mass: 624.28
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
• SMILES: COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CC(C)C(C(F)(F)F)C(C)N3)CC2S1
• InChI: InChI=1S/C27H44ClF3N6O3S/c1-12-5-18(34-14(3)23(12)27(29,30)31)25(39)37-10-19-21(11-37)41-26(35-19)36-24(38)17-8-32-13(2)6-15(17)16-7-22(28)33-9-20(16)40-4/h12-23,26,32-35H,5-11H2,1-4H3,(H,36,38)
• InChIKey: NFVGGQBVXHLZLM-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 106.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.20
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176832865) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CC(C)C(C(F)(F)F)C(C)N3)CC2S1.

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

The InChIKey is NFVGGQBVXHLZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClF3N6O3S/c1-12-5-18(34-14(3)23(12)27(29,30)31)25(39)37-10-19-21(11-37)41-26(35-19)36-24(38)17-8-32-13(2)6-15(17)16-7-22(28)33-9-20(16)40-4/h12-23,26,32-35H,5-11H2,1-4H3,(H,36,38).

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

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 625.20 g/mol, XLogP of 1.67, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176832865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).