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

C26H42ClF3N6O4S — CID 176834240

About 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176834240) has the molecular formula C26H42ClF3N6O4S and a molecular weight of 627.17 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 176834240
• Molecular Formula: C26H42ClF3N6O4S
• Molecular Weight: 627.17 g/mol
• Exact Mass: 626.26
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-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(OC(F)(F)F)C(C)N3)CC2S1
• InChI: InChI=1S/C26H42ClF3N6O4S/c1-12-6-14(15-7-22(27)32-9-20(15)39-3)16(8-31-12)23(37)35-25-34-18-10-36(11-21(18)41-25)24(38)17-4-5-19(13(2)33-17)40-26(28,29)30/h12-22,25,31-34H,4-11H2,1-3H3,(H,35,37)
• InChIKey: JZLFKEYKKHVMHF-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 115.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.17
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
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-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176834240) is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-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(OC(F)(F)F)C(C)N3)CC2S1.

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

The InChIKey is JZLFKEYKKHVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClF3N6O4S/c1-12-6-14(15-7-22(27)32-9-20(15)39-3)16(8-31-12)23(37)35-25-34-18-10-36(11-21(18)41-25)24(38)17-4-5-19(13(2)33-17)40-26(28,29)30/h12-22,25,31-34H,4-11H2,1-3H3,(H,35,37).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-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-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 627.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 5 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-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 176834240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).