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

C24H21F3N2O4S — CID 53317349

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H21F3N2O4S/c1-15(24(25,26)27)33-22-9-8-19(34(2,31)32)12-20(22)23(30)29-13-17-7-6-16(11-18(17)14-29)21-5-3-4-10-28-21/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGXJKYQIAVVFXIE-HNNXBMFYSA-N
MW490.50 g/mol
LogP4.64
Rot. Bonds5

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 53317349) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID53317349
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H21F3N2O4S/c1-15(24(25,26)27)33-22-9-8-19(34(2,31)32)12-20(22)23(30)29-13-17-7-6-16(11-18(17)14-29)21-5-3-4-10-28-21/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGXJKYQIAVVFXIE-HNNXBMFYSA-N
XLogP4.64
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(pyridin-4-yl)isoindolin-2-yl)methanone
CID 11518805
(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11597407
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(6-trifluoromethylpyridin-3-yl)-piperazin-1-yl]-methanone
CID 46837246
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(6-(trifluoromethyl)-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)methanone
CID 53319952
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(2-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53321256
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323870
(2-isopropoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323918
[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118479428
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405378
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxy-N-(2-pyridin-2-ylethyl)benzamide
CID 2595507

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone (CID 53317349) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-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-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is GXJKYQIAVVFXIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-15(24(25,26)27)33-22-9-8-19(34(2,31)32)12-20(22)23(30)29-13-17-7-6-16(11-18(17)14-29)21-5-3-4-10-28-21/h3-12,15H,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-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 490.50 g/mol, XLogP of 4.64, 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-pyridin-2-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 53317349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).