[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

C22H21F6NO6S — CID 121318502

About [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (PubChem CID 121318502) has the molecular formula C22H21F6NO6S and a molecular weight of 541.47 g/mol. Its IUPAC name is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
• PubChem CID: 121318502
• Molecular Formula: C22H21F6NO6S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
• SMILES: COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C22H21F6NO6S/c1-12(21(23,24)25)34-16-7-8-17(36(3,31)32)19(33-2)18(16)20(30)29-10-15(11-29)35-14-6-4-5-13(9-14)22(26,27)28/h4-9,12,15H,10-11H2,1-3H3/t12-/m0/s1
• InChIKey: BEZICFJWVDOXSX-LBPRGKRZSA-N
• XLogP: 4.35
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?

The IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (CID 121318502) is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.

What is the SMILES notation for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?

The canonical SMILES for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?

The InChIKey is BEZICFJWVDOXSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F6NO6S/c1-12(21(23,24)25)34-16-7-8-17(36(3,31)32)19(33-2)18(16)20(30)29-10-15(11-29)35-14-6-4-5-13(9-14)22(26,27)28/h4-9,12,15H,10-11H2,1-3H3/t12-/m0/s1.

What are the key properties of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone has a molecular weight of 541.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 121318502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).