[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone

C23H23F6NO6S — CID 24780784

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(OC(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO6S/c1-14(22(24,25)26)35-20-8-7-18(37(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-16-3-5-17(6-4-16)36-23(27,28)29/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyFNFBYDYMXMXZPF-MLCCFXAWSA-N
MW555.49 g/mol
LogP4.86
Rot. Bonds8

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone (PubChem CID 24780784) has the molecular formula C23H23F6NO6S and a molecular weight of 555.49 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone
PubChem CID24780784
Molecular FormulaC23H23F6NO6S
Molecular Weight555.49 g/mol
Exact Mass555.12
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(OC(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO6S/c1-14(22(24,25)26)35-20-8-7-18(37(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-16-3-5-17(6-4-16)36-23(27,28)29/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyFNFBYDYMXMXZPF-MLCCFXAWSA-N
XLogP4.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-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]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone (CID 24780784) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(OC(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is FNFBYDYMXMXZPF-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H23F6NO6S/c1-14(22(24,25)26)35-20-8-7-18(37(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-16-3-5-17(6-4-16)36-23(27,28)29/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 555.49 g/mol, XLogP of 4.86, 8 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]-[3-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24780784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).