[1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide

C23H18F7N5O — CID 123169407

About [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide

[1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide (PubChem CID 123169407) has the molecular formula C23H18F7N5O and a molecular weight of 513.42 g/mol. Its IUPAC name is [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide.

Molecular Properties

• Compound Name: [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide
• PubChem CID: 123169407
• Molecular Formula: C23H18F7N5O
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.14
• IUPAC Name: [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide
• SMILES: CC(C)/C(=N\C#N)N1CC(F)(c2ccc(C3=CC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)ON3)cn2)C1
• InChI: InChI=1S/C23H18F7N5O/c1-12(2)20(33-11-31)35-9-21(27,10-35)18-4-3-13(8-32-18)17-7-22(36-34-17,23(28,29)30)14-5-15(24)19(26)16(25)6-14/h3-8,12,34H,9-10H2,1-2H3/b33-20+
• InChIKey: TZFSPZNNBGYSSB-FMFFXOCNSA-N
• XLogP: 4.85
• TPSA: 73.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide?

The IUPAC name of [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide (CID 123169407) is [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide.

What is the SMILES notation for [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide?

The canonical SMILES for [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide is CC(C)/C(=N\C#N)N1CC(F)(c2ccc(C3=CC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)ON3)cn2)C1.

What is the InChIKey of [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide?

The InChIKey is TZFSPZNNBGYSSB-FMFFXOCNSA-N. The full InChI is InChI=1S/C23H18F7N5O/c1-12(2)20(33-11-31)35-9-21(27,10-35)18-4-3-13(8-32-18)17-7-22(36-34-17,23(28,29)30)14-5-15(24)19(26)16(25)6-14/h3-8,12,34H,9-10H2,1-2H3/b33-20+.

What are the key properties of [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide?

[1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide has a molecular weight of 513.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide is sourced from PubChem (CID 123169407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).