4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C30H30F6N2O5S — CID 146297998

IUPAC4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)cc2)cc1
InChIInChI=1S/C30H30F6N2O5S/c1-2-44(41,42)25-13-5-19(6-14-25)26(16-39)37-27(40)20-3-11-23(12-4-20)38-18-29(33,15-24(38)17-43-28(31)32)21-7-9-22(10-8-21)30(34,35)36/h3-14,24,26,28,39H,2,15-18H2,1H3,(H,37,40)/t24?,26-,29?/m0/s1
InChIKeyDYGTXLDFRWMLRS-MUZWYTLNSA-N
MW644.63 g/mol
LogP5.65
Rot. Bonds11

About 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 146297998) has the molecular formula C30H30F6N2O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID146297998
Molecular FormulaC30H30F6N2O5S
Molecular Weight644.63 g/mol
Exact Mass644.18
IUPAC Name4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)cc2)cc1
InChIInChI=1S/C30H30F6N2O5S/c1-2-44(41,42)25-13-5-19(6-14-25)26(16-39)37-27(40)20-3-11-23(12-4-20)38-18-29(33,15-24(38)17-43-28(31)32)21-7-9-22(10-8-21)30(34,35)36/h3-14,24,26,28,39H,2,15-18H2,1H3,(H,37,40)/t24?,26-,29?/m0/s1
InChIKeyDYGTXLDFRWMLRS-MUZWYTLNSA-N
XLogP5.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166646511
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
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
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
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,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 156774567
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 146297998) is 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)(c4ccc(C(F)(F)F)cc4)CC3COC(F)F)cc2)cc1.
What is the InChIKey of 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is DYGTXLDFRWMLRS-MUZWYTLNSA-N. The full InChI is InChI=1S/C30H30F6N2O5S/c1-2-44(41,42)25-13-5-19(6-14-25)26(16-39)37-27(40)20-3-11-23(12-4-20)38-18-29(33,15-24(38)17-43-28(31)32)21-7-9-22(10-8-21)30(34,35)36/h3-14,24,26,28,39H,2,15-18H2,1H3,(H,37,40)/t24?,26-,29?/m0/s1.
What are the key properties of 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 644.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 146297998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).