[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C22H21F4NO5S — CID 11525978

IUPAC[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3(F)COC3)cc2C1)C(F)(F)F
InChIInChI=1S/C22H21F4NO5S/c1-13(22(24,25)26)32-19-6-5-17(33(2,29)30)8-18(19)20(28)27-9-14-3-4-16(7-15(14)10-27)21(23)11-31-12-21/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyCXZOILZPGPBGBA-ZDUSSCGKSA-N
MW487.47 g/mol
LogP3.77
Rot. Bonds5

About [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 11525978) has the molecular formula C22H21F4NO5S and a molecular weight of 487.47 g/mol. Its IUPAC name is [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID11525978
Molecular FormulaC22H21F4NO5S
Molecular Weight487.47 g/mol
Exact Mass487.11
IUPAC Name[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3(F)COC3)cc2C1)C(F)(F)F
InChIInChI=1S/C22H21F4NO5S/c1-13(22(24,25)26)32-19-6-5-17(33(2,29)30)8-18(19)20(28)27-9-14-3-4-16(7-15(14)10-27)21(23)11-31-12-21/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyCXZOILZPGPBGBA-ZDUSSCGKSA-N
XLogP3.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 11525978) is [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3(F)COC3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is CXZOILZPGPBGBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F4NO5S/c1-13(22(24,25)26)32-19-6-5-17(33(2,29)30)8-18(19)20(28)27-9-14-3-4-16(7-15(14)10-27)21(23)11-31-12-21/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 487.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorooxetan-3-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 11525978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).