N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C29H29F5N2O3S — CID 146298345

IUPACN-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3C(C)(F)F)cc2)cc1
InChIInChI=1S/C29H29F5N2O3S/c1-3-40(38,39)25-14-4-19(5-15-25)16-27(37)35-23-10-12-24(13-11-23)36-18-21(17-26(36)28(2,30)31)20-6-8-22(9-7-20)29(32,33)34/h4-15,21,26H,3,16-18H2,1-2H3,(H,35,37)/t21?,26-/m0/s1
InChIKeyRANVUHBDLHHWPL-UQTORGHUSA-N
MW580.62 g/mol
LogP6.70
Rot. Bonds8

About N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 146298345) has the molecular formula C29H29F5N2O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID146298345
Molecular FormulaC29H29F5N2O3S
Molecular Weight580.62 g/mol
Exact Mass580.18
IUPAC NameN-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3C(C)(F)F)cc2)cc1
InChIInChI=1S/C29H29F5N2O3S/c1-3-40(38,39)25-14-4-19(5-15-25)16-27(37)35-23-10-12-24(13-11-23)36-18-21(17-26(36)28(2,30)31)20-6-8-22(9-7-20)29(32,33)34/h4-15,21,26H,3,16-18H2,1-2H3,(H,35,37)/t21?,26-/m0/s1
InChIKeyRANVUHBDLHHWPL-UQTORGHUSA-N
XLogP6.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 56.70
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
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-propanoyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298337
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-[1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-3-yl]phenyl]acetamide
CID 146297943
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2S)-2-(fluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298327
4-[(2S)-2-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298324
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 146298345) is N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3C(C)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is RANVUHBDLHHWPL-UQTORGHUSA-N. The full InChI is InChI=1S/C29H29F5N2O3S/c1-3-40(38,39)25-14-4-19(5-15-25)16-27(37)35-23-10-12-24(13-11-23)36-18-21(17-26(36)28(2,30)31)20-6-8-22(9-7-20)29(32,33)34/h4-15,21,26H,3,16-18H2,1-2H3,(H,35,37)/t21?,26-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 580.62 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 146298345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).