4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C30H33F3N2O5S — CID 146298057

IUPAC4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(F)cc4)CC[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N2O5S/c1-2-41(38,39)27-15-8-21(9-16-27)28(18-36)34-29(37)22-5-12-25(13-6-22)35-17-23(20-3-10-24(31)11-4-20)7-14-26(35)19-40-30(32)33/h3-6,8-13,15-16,23,26,28,30,36H,2,7,14,17-19H2,1H3,(H,34,37)/t23?,26-,28-/m0/s1
InChIKeyXYEOARPOYBAXBH-IYNMMGGUSA-N
MW590.66 g/mol
LogP5.07
Rot. Bonds11

About 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 146298057) has the molecular formula C30H33F3N2O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID146298057
Molecular FormulaC30H33F3N2O5S
Molecular Weight590.66 g/mol
Exact Mass590.21
IUPAC Name4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(F)cc4)CC[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N2O5S/c1-2-41(38,39)27-15-8-21(9-16-27)28(18-36)34-29(37)22-5-12-25(13-6-22)35-17-23(20-3-10-24(31)11-4-20)7-14-26(35)19-40-30(32)33/h3-6,8-13,15-16,23,26,28,30,36H,2,7,14,17-19H2,1H3,(H,34,37)/t23?,26-,28-/m0/s1
InChIKeyXYEOARPOYBAXBH-IYNMMGGUSA-N
XLogP5.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-1,3-thiazinan-3-yl]benzamide
CID 166650401
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
CID 166644274
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
CID 166650302
2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298706

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 146298057) is 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(F)cc4)CC[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is XYEOARPOYBAXBH-IYNMMGGUSA-N. The full InChI is InChI=1S/C30H33F3N2O5S/c1-2-41(38,39)27-15-8-21(9-16-27)28(18-36)34-29(37)22-5-12-25(13-6-22)35-17-23(20-3-10-24(31)11-4-20)7-14-26(35)19-40-30(32)33/h3-6,8-13,15-16,23,26,28,30,36H,2,7,14,17-19H2,1H3,(H,34,37)/t23?,26-,28-/m0/s1.
What are the key properties of 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 590.66 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 146298057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).