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

C27H33F3N2O3S — CID 146297943

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C4CCC(C(F)(F)F)CC4)C3)cc2)cc1
InChIInChI=1S/C27H33F3N2O3S/c1-2-36(34,35)25-13-3-19(4-14-25)17-26(33)31-23-9-5-20(6-10-23)21-15-16-32(18-21)24-11-7-22(8-12-24)27(28,29)30/h3-6,9-10,13-14,21-22,24H,2,7-8,11-12,15-18H2,1H3,(H,31,33)
InChIKeyOVODNKRBGWAZQU-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.57
Rot. Bonds7

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

2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide (PubChem CID 146297943) has the molecular formula C27H33F3N2O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
PubChem CID146297943
Molecular FormulaC27H33F3N2O3S
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C4CCC(C(F)(F)F)CC4)C3)cc2)cc1
InChIInChI=1S/C27H33F3N2O3S/c1-2-36(34,35)25-13-3-19(4-14-25)17-26(33)31-23-9-5-20(6-10-23)21-15-16-32(18-21)24-11-7-22(8-12-24)27(28,29)30/h3-6,9-10,13-14,21-22,24H,2,7-8,11-12,15-18H2,1H3,(H,31,33)
InChIKeyOVODNKRBGWAZQU-UHFFFAOYSA-N
XLogP5.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
CID 146298223
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
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
CID 146298199
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395806
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
CID 118395930
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide (CID 146297943) is 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C4CCC(C(F)(F)F)CC4)C3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide?
The InChIKey is OVODNKRBGWAZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3S/c1-2-36(34,35)25-13-3-19(4-14-25)17-26(33)31-23-9-5-20(6-10-23)21-15-16-32(18-21)24-11-7-22(8-12-24)27(28,29)30/h3-6,9-10,13-14,21-22,24H,2,7-8,11-12,15-18H2,1H3,(H,31,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 146297943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).