N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C30H31F3N2O5S — CID 166646608

IUPACN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CC(C)=O)cc2)cc1
InChIInChI=1S/C30H31F3N2O5S/c1-3-41(38,39)28-14-4-21(5-15-28)18-34-29(37)22-6-10-24(11-7-22)35-19-27(17-25(35)16-20(2)36)40-26-12-8-23(9-13-26)30(31,32)33/h4-15,25,27H,3,16-19H2,1-2H3,(H,34,37)/t25-,27-/m1/s1
InChIKeyWBHVSJXYBQRXNM-XNMGPUDCSA-N
MW588.65 g/mol
LogP5.43
Rot. Bonds10

About N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166646608) has the molecular formula C30H31F3N2O5S and a molecular weight of 588.65 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
PubChem CID166646608
Molecular FormulaC30H31F3N2O5S
Molecular Weight588.65 g/mol
Exact Mass588.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CC(C)=O)cc2)cc1
InChIInChI=1S/C30H31F3N2O5S/c1-3-41(38,39)28-14-4-21(5-15-28)18-34-29(37)22-6-10-24(11-7-22)35-19-27(17-25(35)16-20(2)36)40-26-12-8-23(9-13-26)30(31,32)33/h4-15,25,27H,3,16-19H2,1-2H3,(H,34,37)/t25-,27-/m1/s1
InChIKeyWBHVSJXYBQRXNM-XNMGPUDCSA-N
XLogP5.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646592
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298337
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646462

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166646608) is N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CC(C)=O)cc2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The InChIKey is WBHVSJXYBQRXNM-XNMGPUDCSA-N. The full InChI is InChI=1S/C30H31F3N2O5S/c1-3-41(38,39)28-14-4-21(5-15-28)18-34-29(37)22-6-10-24(11-7-22)35-19-27(17-25(35)16-20(2)36)40-26-12-8-23(9-13-26)30(31,32)33/h4-15,25,27H,3,16-19H2,1-2H3,(H,34,37)/t25-,27-/m1/s1.
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 588.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S,4R)-2-(2-oxopropyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166646608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).