[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone

C23H25F3N2O5S — CID 53318186

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCOCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O5S/c1-15(23(24,25)26)33-21-6-5-19(34(2,30)31)12-20(21)22(29)28-13-16-3-4-18(11-17(16)14-28)27-7-9-32-10-8-27/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyPSDSFAHHQSHIOM-HNNXBMFYSA-N
MW498.52 g/mol
LogP3.41
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 53318186) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID53318186
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCOCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O5S/c1-15(23(24,25)26)33-21-6-5-19(34(2,30)31)12-20(21)22(29)28-13-16-3-4-18(11-17(16)14-28)27-7-9-32-10-8-27/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyPSDSFAHHQSHIOM-HNNXBMFYSA-N
XLogP3.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone (CID 53318186) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCOCC3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is PSDSFAHHQSHIOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c1-15(23(24,25)26)33-21-6-5-19(34(2,30)31)12-20(21)22(29)28-13-16-3-4-18(11-17(16)14-28)27-7-9-32-10-8-27/h3-6,11-12,15H,7-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 498.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 53318186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).