[2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone

C21H20F6N2O5S — CID 121318423

About [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone

[2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone (PubChem CID 121318423) has the molecular formula C21H20F6N2O5S and a molecular weight of 526.46 g/mol. Its IUPAC name is [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone
• PubChem CID: 121318423
• Molecular Formula: C21H20F6N2O5S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.10
• IUPAC Name: [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone
• SMILES: COc1c(S(C)(=O)=O)ccc(O[C@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cn2)C1
• InChI: InChI=1S/C21H20F6N2O5S/c1-11(20(22,23)24)34-15-6-7-16(35(3,31)32)18(33-2)17(15)19(30)29-9-12(10-29)14-5-4-13(8-28-14)21(25,26)27/h4-8,11-12H,9-10H2,1-3H3/t11-/m1/s1
• InChIKey: CPKYQLKEKWHRLX-LLVKDONJSA-N
• XLogP: 4.08
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone?

The IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone (CID 121318423) is [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone.

What is the SMILES notation for [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone?

The canonical SMILES for [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone is COc1c(S(C)(=O)=O)ccc(O[C@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cn2)C1.

What is the InChIKey of [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone?

The InChIKey is CPKYQLKEKWHRLX-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F6N2O5S/c1-11(20(22,23)24)34-15-6-7-16(35(3,31)32)18(33-2)17(15)19(30)29-9-12(10-29)14-5-4-13(8-28-14)21(25,26)27/h4-8,11-12H,9-10H2,1-3H3/t11-/m1/s1.

What are the key properties of [2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone?

[2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 526.46 g/mol, XLogP of 4.08, 6 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-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 121318423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).