1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one

C21H14ClF8N3O2 — CID 87126952

About 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 87126952) has the molecular formula C21H14ClF8N3O2 and a molecular weight of 527.80 g/mol. Its IUPAC name is 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 87126952
• Molecular Formula: C21H14ClF8N3O2
• Molecular Weight: 527.80 g/mol
• Exact Mass: 527.06
• IUPAC Name: 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)cn2)C1
• InChI: InChI=1S/C21H14ClF8N3O2/c22-13-5-12(2-3-14(13)23)19(21(28,29)30)6-15(32-35-19)11-1-4-16(31-8-11)18(24)9-33(10-18)17(34)7-20(25,26)27/h1-5,8H,6-7,9-10H2
• InChIKey: KFPFKNFPASVJIY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 87126952) is 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)cn2)C1.

What is the InChIKey of 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is KFPFKNFPASVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF8N3O2/c22-13-5-12(2-3-14(13)23)19(21(28,29)30)6-15(32-35-19)11-1-4-16(31-8-11)18(24)9-33(10-18)17(34)7-20(25,26)27/h1-5,8H,6-7,9-10H2.

What are the key properties of 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 527.80 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 87126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).