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

C23H23F6NO5S — CID 59030456

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO5S/c1-14(22(24,25)26)35-20-8-7-18(36(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-17-5-3-16(4-6-17)23(27,28)29/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyNUPYYQYHAGRSDM-MLCCFXAWSA-N
MW539.49 g/mol
LogP4.98
Rot. Bonds7

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone (PubChem CID 59030456) has the molecular formula C23H23F6NO5S and a molecular weight of 539.49 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
PubChem CID59030456
Molecular FormulaC23H23F6NO5S
Molecular Weight539.49 g/mol
Exact Mass539.12
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO5S/c1-14(22(24,25)26)35-20-8-7-18(36(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-17-5-3-16(4-6-17)23(27,28)29/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyNUPYYQYHAGRSDM-MLCCFXAWSA-N
XLogP4.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone (CID 59030456) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)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-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(COc2ccc(C(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-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NUPYYQYHAGRSDM-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H23F6NO5S/c1-14(22(24,25)26)35-20-8-7-18(36(2,32)33)11-19(20)21(31)30-10-9-15(12-30)13-34-17-5-3-16(4-6-17)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-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 539.49 g/mol, XLogP of 4.98, 7 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]-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59030456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).