[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

C22H16ClF3N6O4 — CID 86268127

About [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (PubChem CID 86268127) has the molecular formula C22H16ClF3N6O4 and a molecular weight of 520.86 g/mol. Its IUPAC name is [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
• PubChem CID: 86268127
• Molecular Formula: C22H16ClF3N6O4
• Molecular Weight: 520.86 g/mol
• Exact Mass: 520.09
• IUPAC Name: [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1Cl
• InChI: InChI=1S/C22H16ClF3N6O4/c1-34-18-10-13(16(11-14(18)23)32-27-7-8-28-32)21(33)31-9-6-15(31)20-29-19(30-36-20)12-4-2-3-5-17(12)35-22(24,25)26/h2-5,7-8,10-11,15H,6,9H2,1H3/t15-/m0/s1
• InChIKey: NFWMNFOBAJJBIB-HNNXBMFYSA-N
• XLogP: 4.47
• TPSA: 108.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.86
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?

The IUPAC name of [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (CID 86268127) is [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?

The canonical SMILES for [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is COc1cc(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)no2)c(-n2nccn2)cc1Cl.

What is the InChIKey of [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?

The InChIKey is NFWMNFOBAJJBIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O4/c1-34-18-10-13(16(11-14(18)23)32-27-7-8-28-32)21(33)31-9-6-15(31)20-29-19(30-36-20)12-4-2-3-5-17(12)35-22(24,25)26/h2-5,7-8,10-11,15H,6,9H2,1H3/t15-/m0/s1.

What are the key properties of [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone?

[4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone has a molecular weight of 520.86 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-5-methoxy-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 86268127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).