[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

C23H23F6NO5S — CID 121318536

About [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (PubChem CID 121318536) has the molecular formula C23H23F6NO5S and a molecular weight of 539.49 g/mol. Its IUPAC name is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
• PubChem CID: 121318536
• Molecular Formula: C23H23F6NO5S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.12
• IUPAC Name: [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]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)cc2C)C1
• InChI: InChI=1S/C23H23F6NO5S/c1-12-9-15(23(27,28)29)5-6-16(12)14-10-30(11-14)21(31)19-17(35-13(2)22(24,25)26)7-8-18(20(19)34-3)36(4,32)33/h5-9,13-14H,10-11H2,1-4H3/t13-/m0/s1
• InChIKey: QBKQQLXUVNDTMN-ZDUSSCGKSA-N
• XLogP: 5.00
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?

The IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (CID 121318536) is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.

What is the SMILES notation for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?

The canonical SMILES for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]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)cc2C)C1.

What is the InChIKey of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?

The InChIKey is QBKQQLXUVNDTMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F6NO5S/c1-12-9-15(23(27,28)29)5-6-16(12)14-10-30(11-14)21(31)19-17(35-13(2)22(24,25)26)7-8-18(20(19)34-3)36(4,32)33/h5-9,13-14H,10-11H2,1-4H3/t13-/m0/s1.

What are the key properties of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone has a molecular weight of 539.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 121318536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).