N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C30H33F3N2O3S — CID 166646571

IUPACN-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CN(Cc4ccc(C(F)(F)F)cc4)CC3(C)C)cc2)cc1
InChIInChI=1S/C30H33F3N2O3S/c1-4-39(37,38)26-15-7-21(8-16-26)17-28(36)34-25-13-9-23(10-14-25)27-19-35(20-29(27,2)3)18-22-5-11-24(12-6-22)30(31,32)33/h5-16,27H,4,17-20H2,1-3H3,(H,34,36)
InChIKeyPTCARYNQMROSRQ-UHFFFAOYSA-N
MW558.67 g/mol
LogP6.31
Rot. Bonds8

About N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 166646571) has the molecular formula C30H33F3N2O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID166646571
Molecular FormulaC30H33F3N2O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC NameN-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CN(Cc4ccc(C(F)(F)F)cc4)CC3(C)C)cc2)cc1
InChIInChI=1S/C30H33F3N2O3S/c1-4-39(37,38)26-15-7-21(8-16-26)17-28(36)34-25-13-9-23(10-14-25)27-19-35(20-29(27,2)3)18-22-5-11-24(12-6-22)30(31,32)33/h5-16,27H,4,17-20H2,1-3H3,(H,34,36)
InChIKeyPTCARYNQMROSRQ-UHFFFAOYSA-N
XLogP6.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 146298345
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550
2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide
CID 162433886
2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
CID 146298199
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 142578807
2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
CID 146297943
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
CID 118395930

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 166646571) is N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CN(Cc4ccc(C(F)(F)F)cc4)CC3(C)C)cc2)cc1.
What is the InChIKey of N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is PTCARYNQMROSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O3S/c1-4-39(37,38)26-15-7-21(8-16-26)17-28(36)34-25-13-9-23(10-14-25)27-19-35(20-29(27,2)3)18-22-5-11-24(12-6-22)30(31,32)33/h5-16,27H,4,17-20H2,1-3H3,(H,34,36).
What are the key properties of N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 558.67 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 166646571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).