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

C20H17F6NO4S — CID 11540267

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C20H17F6NO4S/c1-11(19(21,22)23)31-17-6-5-15(32(2,29)30)8-16(17)18(28)27-9-12-3-4-14(20(24,25)26)7-13(12)10-27/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyZJTJVQCPJFQLHB-NSHDSACASA-N
MW481.41 g/mol
LogP4.59
Rot. Bonds4

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11540267) has the molecular formula C20H17F6NO4S and a molecular weight of 481.41 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11540267
Molecular FormulaC20H17F6NO4S
Molecular Weight481.41 g/mol
Exact Mass481.08
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C20H17F6NO4S/c1-11(19(21,22)23)31-17-6-5-15(32(2,29)30)8-16(17)18(28)27-9-12-3-4-14(20(24,25)26)7-13(12)10-27/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyZJTJVQCPJFQLHB-NSHDSACASA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11691988
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11656191
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 126568012
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-3-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11576783
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 11720003
sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 170959631
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
CID 159418688
[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 143270870
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 11540267) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZJTJVQCPJFQLHB-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F6NO4S/c1-11(19(21,22)23)31-17-6-5-15(32(2,29)30)8-16(17)18(28)27-9-12-3-4-14(20(24,25)26)7-13(12)10-27/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 481.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11540267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).