2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C30H33F3N2O6S — CID 167377628

IUPAC2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC)ccc2C(N)=O)cc1
InChIInChI=1S/C30H33F3N2O6S/c1-3-42(38,39)25-11-4-19(5-12-25)28(17-36)27-15-21(8-13-26(27)29(34)37)35-16-24(14-22(35)18-40-2)41-23-9-6-20(7-10-23)30(31,32)33/h4-13,15,22,24,28,36H,3,14,16-18H2,1-2H3,(H2,34,37)/t22-,24+,28+/m0/s1
InChIKeyLODQRSVRGDNSAT-ZQIDGUAPSA-N
MW606.66 g/mol
LogP4.39
Rot. Bonds11

About 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 167377628) has the molecular formula C30H33F3N2O6S and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
PubChem CID167377628
Molecular FormulaC30H33F3N2O6S
Molecular Weight606.66 g/mol
Exact Mass606.20
IUPAC Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC)ccc2C(N)=O)cc1
InChIInChI=1S/C30H33F3N2O6S/c1-3-42(38,39)25-11-4-19(5-12-25)28(17-36)27-15-21(8-13-26(27)29(34)37)35-16-24(14-22(35)18-40-2)41-23-9-6-20(7-10-23)30(31,32)33/h4-13,15,22,24,28,36H,3,14,16-18H2,1-2H3,(H2,34,37)/t22-,24+,28+/m0/s1
InChIKeyLODQRSVRGDNSAT-ZQIDGUAPSA-N
XLogP4.39
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 167377628) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC)ccc2C(N)=O)cc1.
What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The InChIKey is LODQRSVRGDNSAT-ZQIDGUAPSA-N. The full InChI is InChI=1S/C30H33F3N2O6S/c1-3-42(38,39)25-11-4-19(5-12-25)28(17-36)27-15-21(8-13-26(27)29(34)37)35-16-24(14-22(35)18-40-2)41-23-9-6-20(7-10-23)30(31,32)33/h4-13,15,22,24,28,36H,3,14,16-18H2,1-2H3,(H2,34,37)/t22-,24+,28+/m0/s1.
What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 606.66 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167377628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).