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

C21H19F6NO4S — CID 11569521

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(CC(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C21H19F6NO4S/c1-12(21(25,26)27)32-18-6-5-16(33(2,30)31)8-17(18)19(29)28-10-14-4-3-13(7-15(14)11-28)9-20(22,23)24/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyUDPJTBIABMKTGQ-LBPRGKRZSA-N
MW495.44 g/mol
LogP4.68
Rot. Bonds5

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11569521) has the molecular formula C21H19F6NO4S and a molecular weight of 495.44 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11569521
Molecular FormulaC21H19F6NO4S
Molecular Weight495.44 g/mol
Exact Mass495.09
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(CC(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C21H19F6NO4S/c1-12(21(25,26)27)32-18-6-5-16(33(2,30)31)8-17(18)19(29)28-10-14-4-3-13(7-15(14)11-28)9-20(22,23)24/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyUDPJTBIABMKTGQ-LBPRGKRZSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 11569521) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(CC(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-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is UDPJTBIABMKTGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F6NO4S/c1-12(21(25,26)27)32-18-6-5-16(33(2,30)31)8-17(18)19(29)28-10-14-4-3-13(7-15(14)11-28)9-20(22,23)24/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 495.44 g/mol, XLogP of 4.68, 5 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-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11569521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).