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

C32H31F4N3O6S — CID 156774060

IUPACN-[(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
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@@H](c4ccc5c(c4)OC(F)(F)O5)CC[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H31F4N3O6S/c1-2-46(41,42)26-12-6-20(7-13-26)27(15-16-37)38-30(40)21-3-9-24(10-4-21)39-18-23(5-11-25(39)19-43-31(33)34)22-8-14-28-29(17-22)45-32(35,36)44-28/h3-4,6-10,12-14,17,23,25,27,31H,2,5,11,15,18-19H2,1H3,(H,38,40)/t23-,25-,27-/m0/s1
InChIKeyAOPDQKPROKIHSF-RMDSEJHCSA-N
MW661.67 g/mol
LogP6.18
Rot. Bonds11

About 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

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 (PubChem CID 156774060) has the molecular formula C32H31F4N3O6S and a molecular weight of 661.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156774060
Molecular FormulaC32H31F4N3O6S
Molecular Weight661.67 g/mol
Exact Mass661.19
IUPAC NameN-[(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
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@@H](c4ccc5c(c4)OC(F)(F)O5)CC[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H31F4N3O6S/c1-2-46(41,42)26-12-6-20(7-13-26)27(15-16-37)38-30(40)21-3-9-24(10-4-21)39-18-23(5-11-25(39)19-43-31(33)34)22-8-14-28-29(17-22)45-32(35,36)44-28/h3-4,6-10,12-14,17,23,25,27,31H,2,5,11,15,18-19H2,1H3,(H,38,40)/t23-,25-,27-/m0/s1
InChIKeyAOPDQKPROKIHSF-RMDSEJHCSA-N
XLogP6.18
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
CID 166644274
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
CID 166650281
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-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
CID 166650302
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
CID 166644355
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 146298062
2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
CID 156578460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@@H](c4ccc5c(c4)OC(F)(F)O5)CC[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is AOPDQKPROKIHSF-RMDSEJHCSA-N. The full InChI is InChI=1S/C32H31F4N3O6S/c1-2-46(41,42)26-12-6-20(7-13-26)27(15-16-37)38-30(40)21-3-9-24(10-4-21)39-18-23(5-11-25(39)19-43-31(33)34)22-8-14-28-29(17-22)45-32(35,36)44-28/h3-4,6-10,12-14,17,23,25,27,31H,2,5,11,15,18-19H2,1H3,(H,38,40)/t23-,25-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.67 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156774060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).