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

C25H41ClF3N7O3S — CID 176832744

About 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176832744) has the molecular formula C25H41ClF3N7O3S and a molecular weight of 612.16 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 176832744
• Molecular Formula: C25H41ClF3N7O3S
• Molecular Weight: 612.16 g/mol
• Exact Mass: 611.26
• IUPAC Name: 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-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)C3NC(C(F)(F)F)CNC3C)CC2S1
• InChI: InChI=1S/C25H41ClF3N7O3S/c1-11-4-13(14-5-20(26)32-7-17(14)39-3)15(6-30-11)22(37)35-24-33-16-9-36(10-18(16)40-24)23(38)21-12(2)31-8-19(34-21)25(27,28)29/h11-21,24,30-34H,4-10H2,1-3H3,(H,35,37)
• InChIKey: QEQIQIFGEQASHI-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 118.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.16
LogP ≤ 5	-0.01
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-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176832744) is 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-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)C3NC(C(F)(F)F)CNC3C)CC2S1.

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

The InChIKey is QEQIQIFGEQASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClF3N7O3S/c1-11-4-13(14-5-20(26)32-7-17(14)39-3)15(6-30-11)22(37)35-24-33-16-9-36(10-18(16)40-24)23(38)21-12(2)31-8-19(34-21)25(27,28)29/h11-21,24,30-34H,4-10H2,1-3H3,(H,35,37).

What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-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-[3-methyl-6-(trifluoromethyl)piperazine-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 612.16 g/mol, XLogP of -0.01, 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-[3-methyl-6-(trifluoromethyl)piperazine-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 176832744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).