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

C23H25F3N2O4S — CID 53323869

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-15(23(24,25)26)32-21-8-7-19(33(2,30)31)12-20(21)22(29)28-13-16-5-6-18(11-17(16)14-28)27-9-3-4-10-27/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGTRGRYKYZLBMTL-HNNXBMFYSA-N
MW482.52 g/mol
LogP4.18
Rot. Bonds5

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 53323869) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID53323869
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H25F3N2O4S/c1-15(23(24,25)26)32-21-8-7-19(33(2,30)31)12-20(21)22(29)28-13-16-5-6-18(11-17(16)14-28)27-9-3-4-10-27/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGTRGRYKYZLBMTL-HNNXBMFYSA-N
XLogP4.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone (CID 53323869) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is GTRGRYKYZLBMTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-15(23(24,25)26)32-21-8-7-19(33(2,30)31)12-20(21)22(29)28-13-16-5-6-18(11-17(16)14-28)27-9-3-4-10-27/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 482.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 53323869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).