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

C21H22F3NO5S — CID 121318511

IUPAC[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1
InChIInChI=1S/C21H22F3NO5S/c1-13(21(22,23)24)30-16-9-10-17(31(3,27)28)19(29-2)18(16)20(26)25-11-15(12-25)14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyRLLRFBFXJFBMEH-ZDUSSCGKSA-N
MW457.47 g/mol
LogP3.67
Rot. Bonds6

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

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone (PubChem CID 121318511) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone
PubChem CID121318511
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1
InChIInChI=1S/C21H22F3NO5S/c1-13(21(22,23)24)30-16-9-10-17(31(3,27)28)19(29-2)18(16)20(26)25-11-15(12-25)14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyRLLRFBFXJFBMEH-ZDUSSCGKSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone?
The IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone (CID 121318511) is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone.
What is the SMILES notation for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone?
The canonical SMILES for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone is COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1.
What is the InChIKey of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone?
The InChIKey is RLLRFBFXJFBMEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-13(21(22,23)24)30-16-9-10-17(31(3,27)28)19(29-2)18(16)20(26)25-11-15(12-25)14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone?
[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(3-phenylazetidin-1-yl)methanone has a molecular weight of 457.47 g/mol, XLogP of 3.67, 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-phenylazetidin-1-yl)methanone is sourced from PubChem (CID 121318511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).