2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide

C30H32F4N2O4S — CID 146298223

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COCF)cc2)cc1
InChIInChI=1S/C30H32F4N2O4S/c1-2-41(38,39)28-15-3-21(4-16-28)17-29(37)35-25-10-13-26(14-11-25)36-18-23(7-12-27(36)19-40-20-31)22-5-8-24(9-6-22)30(32,33)34/h3-6,8-11,13-16,23,27H,2,7,12,17-20H2,1H3,(H,35,37)/t23?,27-/m0/s1
InChIKeyOMFSMLOQLGWONC-JVHFYALYSA-N
MW592.66 g/mol
LogP6.38
Rot. Bonds10

About 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide (PubChem CID 146298223) has the molecular formula C30H32F4N2O4S and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
PubChem CID146298223
Molecular FormulaC30H32F4N2O4S
Molecular Weight592.66 g/mol
Exact Mass592.20
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COCF)cc2)cc1
InChIInChI=1S/C30H32F4N2O4S/c1-2-41(38,39)28-15-3-21(4-16-28)17-29(37)35-25-10-13-26(14-11-25)36-18-23(7-12-27(36)19-40-20-31)22-5-8-24(9-6-22)30(32,33)34/h3-6,8-11,13-16,23,27H,2,7,12,17-20H2,1H3,(H,35,37)/t23?,27-/m0/s1
InChIKeyOMFSMLOQLGWONC-JVHFYALYSA-N
XLogP6.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(methoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3-pyridinyl]acetamide
CID 146298199
N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 146298345
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
2-(4-ethylsulfonylphenyl)-N-[4-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
CID 146297943
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295336

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide (CID 146298223) is 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COCF)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide?
The InChIKey is OMFSMLOQLGWONC-JVHFYALYSA-N. The full InChI is InChI=1S/C30H32F4N2O4S/c1-2-41(38,39)28-15-3-21(4-16-28)17-29(37)35-25-10-13-26(14-11-25)36-18-23(7-12-27(36)19-40-20-31)22-5-8-24(9-6-22)30(32,33)34/h3-6,8-11,13-16,23,27H,2,7,12,17-20H2,1H3,(H,35,37)/t23?,27-/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide has a molecular weight of 592.66 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[(2S)-2-(fluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 146298223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).