1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

C23H19ClF3N3O4S — CID 3874398

About 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 3874398) has the molecular formula C23H19ClF3N3O4S and a molecular weight of 525.94 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 3874398
• Molecular Formula: C23H19ClF3N3O4S
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.07
• IUPAC Name: 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
• SMILES: O=C(Cc1ccccc1OC(F)(F)F)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1
• InChI: InChI=1S/C23H19ClF3N3O4S/c24-17-6-5-15(11-19(17)30(32)33)18-13-35-22(28-18)14-7-9-29(10-8-14)21(31)12-16-3-1-2-4-20(16)34-23(25,26)27/h1-6,11,13-14H,7-10,12H2
• InChIKey: NDHCZMCZAISBGB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 85.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 3874398) is 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The canonical SMILES for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccccc1OC(F)(F)F)N1CCC(c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1.

What is the InChIKey of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

The InChIKey is NDHCZMCZAISBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S/c24-17-6-5-15(11-19(17)30(32)33)18-13-35-22(28-18)14-7-9-29(10-8-14)21(31)12-16-3-1-2-4-20(16)34-23(25,26)27/h1-6,11,13-14H,7-10,12H2.

What are the key properties of 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?

1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 525.94 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 3874398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).