chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine

C52H54ClF8N11O3S2 — CID 159789186

About chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine

chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine (PubChem CID 159789186) has the molecular formula C52H54ClF8N11O3S2 and a molecular weight of 1132.65 g/mol. Its IUPAC name is chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine
• PubChem CID: 159789186
• Molecular Formula: C52H54ClF8N11O3S2
• Molecular Weight: 1132.65 g/mol
• Exact Mass: 1131.34
• IUPAC Name: chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine
• SMILES: CCl.Cc1cn2c(C(=O)CCc3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c(F)c3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
• InChI: InChI=1S/C26H25F4N5OS.C17H18F4N4.C8H8N2O2S.CH3Cl/c1-16-15-35-24(17(2)32-25(35)37-16)22(36)7-4-18-3-6-21(20(27)13-18)33-9-11-34(12-10-33)23-8-5-19(14-31-23)26(28,29)30;18-14-9-12(10-22)1-3-15(14)24-5-7-25(8-6-24)16-4-2-13(11-23-16)17(19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;1-2/h3,5-6,8,13-15H,4,7,9-12H2,1-2H3;1-4,9,11H,5-8,10,22H2;3H,1-2H3,(H,11,12);1H3
• InChIKey: NIIKQJRPXROOOY-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 153.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.65
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine?

The IUPAC name of chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine (CID 159789186) is chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine.

What is the SMILES notation for chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine?

The canonical SMILES for chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine is CCl.Cc1cn2c(C(=O)CCc3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c(F)c3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1.

What is the InChIKey of chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine?

The InChIKey is NIIKQJRPXROOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5OS.C17H18F4N4.C8H8N2O2S.CH3Cl/c1-16-15-35-24(17(2)32-25(35)37-16)22(36)7-4-18-3-6-21(20(27)13-18)33-9-11-34(12-10-33)23-8-5-19(14-31-23)26(28,29)30;18-14-9-12(10-22)1-3-15(14)24-5-7-25(8-6-24)16-4-2-13(11-23-16)17(19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;1-2/h3,5-6,8,13-15H,4,7,9-12H2,1-2H3;1-4,9,11H,5-8,10,22H2;3H,1-2H3,(H,11,12);1H3.

What are the key properties of chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine?

chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine has a molecular weight of 1132.65 g/mol, XLogP of 11.30, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]methanamine is sourced from PubChem (CID 159789186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).