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

C23H23F6NO4S — CID 24780931

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO4S/c1-14(22(24,25)26)34-20-8-7-18(35(2,32)33)12-19(20)21(31)30-10-9-16(13-30)11-15-3-5-17(6-4-15)23(27,28)29/h3-8,12,14,16H,9-11,13H2,1-2H3/t14-,16?/m0/s1
InChIKeyBPJLGHQDACIVSS-LBAUFKAWSA-N
MW523.50 g/mol
LogP5.14
Rot. Bonds6

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 24780931) has the molecular formula C23H23F6NO4S and a molecular weight of 523.50 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID24780931
Molecular FormulaC23H23F6NO4S
Molecular Weight523.50 g/mol
Exact Mass523.13
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H23F6NO4S/c1-14(22(24,25)26)34-20-8-7-18(35(2,32)33)12-19(20)21(31)30-10-9-16(13-30)11-15-3-5-17(6-4-15)23(27,28)29/h3-8,12,14,16H,9-11,13H2,1-2H3/t14-,16?/m0/s1
InChIKeyBPJLGHQDACIVSS-LBAUFKAWSA-N
XLogP5.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 24780931) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]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)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Cc2ccc(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)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is BPJLGHQDACIVSS-LBAUFKAWSA-N. The full InChI is InChI=1S/C23H23F6NO4S/c1-14(22(24,25)26)34-20-8-7-18(35(2,32)33)12-19(20)21(31)30-10-9-16(13-30)11-15-3-5-17(6-4-15)23(27,28)29/h3-8,12,14,16H,9-11,13H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 523.50 g/mol, XLogP of 5.14, 6 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]-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24780931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).