[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C22H19BrF3N3O2S — CID 3755955

About [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 3755955) has the molecular formula C22H19BrF3N3O2S and a molecular weight of 526.38 g/mol. Its IUPAC name is [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
• PubChem CID: 3755955
• Molecular Formula: C22H19BrF3N3O2S
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.03
• IUPAC Name: [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
• SMILES: O=C(c1cccnc1OCC(F)(F)F)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
• InChI: InChI=1S/C22H19BrF3N3O2S/c23-16-4-1-3-15(11-16)18-12-32-20(28-18)14-6-9-29(10-7-14)21(30)17-5-2-8-27-19(17)31-13-22(24,25)26/h1-5,8,11-12,14H,6-7,9-10,13H2
• InChIKey: WKGZSTHCANYNIQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?

The IUPAC name of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 3755955) is [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

What is the SMILES notation for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?

The canonical SMILES for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1cccnc1OCC(F)(F)F)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.

What is the InChIKey of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?

The InChIKey is WKGZSTHCANYNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O2S/c23-16-4-1-3-15(11-16)18-12-32-20(28-18)14-6-9-29(10-7-14)21(30)17-5-2-8-27-19(17)31-13-22(24,25)26/h1-5,8,11-12,14H,6-7,9-10,13H2.

What are the key properties of [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?

[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 526.38 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 3755955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).