[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C22H20F6N6OS — CID 87397588

About [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 87397588) has the molecular formula C22H20F6N6OS and a molecular weight of 530.50 g/mol. Its IUPAC name is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
• PubChem CID: 87397588
• Molecular Formula: C22H20F6N6OS
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.13
• IUPAC Name: [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCN(CC(F)(F)F)CC3)s2)c1
• InChI: InChI=1S/C22H20F6N6OS/c1-13-8-14(10-15(9-13)31-20-29-3-2-17(32-20)22(26,27)28)16-11-30-18(36-16)19(35)34-6-4-33(5-7-34)12-21(23,24)25/h2-3,8-11H,4-7,12H2,1H3,(H,29,31,32)
• InChIKey: BCGXJHVOMIMVCW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 87397588) is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCN(CC(F)(F)F)CC3)s2)c1.

What is the InChIKey of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

The InChIKey is BCGXJHVOMIMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6OS/c1-13-8-14(10-15(9-13)31-20-29-3-2-17(32-20)22(26,27)28)16-11-30-18(36-16)19(35)34-6-4-33(5-7-34)12-21(23,24)25/h2-3,8-11H,4-7,12H2,1H3,(H,29,31,32).

What are the key properties of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 530.50 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).