[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone

C24H16Cl3F3N4O2S — CID 3703071

About [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone

[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3703071) has the molecular formula C24H16Cl3F3N4O2S and a molecular weight of 587.84 g/mol. Its IUPAC name is [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 3703071
• Molecular Formula: C24H16Cl3F3N4O2S
• Molecular Weight: 587.84 g/mol
• Exact Mass: 586.00
• IUPAC Name: [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(Cl)n1)N1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1
• InChI: InChI=1S/C24H16Cl3F3N4O2S/c25-15-2-1-13(7-16(15)26)17-10-20(36-33-17)19-11-37-22(32-19)12-3-5-34(6-4-12)23(35)18-8-14(24(28,29)30)9-21(27)31-18/h1-2,7-12H,3-6H2
• InChIKey: VPZBMOZGVJFHEM-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.84
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 3703071) is [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(Cl)n1)N1CCC(c2nc(-c3cc(-c4ccc(Cl)c(Cl)c4)no3)cs2)CC1.

What is the InChIKey of [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is VPZBMOZGVJFHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3F3N4O2S/c25-15-2-1-13(7-16(15)26)17-10-20(36-33-17)19-11-37-22(32-19)12-3-5-34(6-4-12)23(35)18-8-14(24(28,29)30)9-21(27)31-18/h1-2,7-12H,3-6H2.

What are the key properties of [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 587.84 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3703071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).