N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

C30H29F5N4O6S — CID 166650389

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(Oc4ccc(OC(F)(F)F)nc4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C30H29F5N4O6S/c1-2-46(41,42)25-10-5-19(6-11-25)26(13-14-36)38-28(40)20-3-7-21(8-4-20)39-17-24(15-22(39)18-43-29(31)32)44-23-9-12-27(37-16-23)45-30(33,34)35/h3-12,16,22,24,26,29H,2,13,15,17-18H2,1H3,(H,38,40)/t22-,24?,26-/m0/s1
InChIKeyOHFGYKXQBBDCMW-NMUSUVFJSA-N
MW668.64 g/mol
LogP5.42
Rot. Bonds13

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (PubChem CID 166650389) has the molecular formula C30H29F5N4O6S and a molecular weight of 668.64 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
PubChem CID166650389
Molecular FormulaC30H29F5N4O6S
Molecular Weight668.64 g/mol
Exact Mass668.17
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(Oc4ccc(OC(F)(F)F)nc4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C30H29F5N4O6S/c1-2-46(41,42)25-10-5-19(6-11-25)26(13-14-36)38-28(40)20-3-7-21(8-4-20)39-17-24(15-22(39)18-43-29(31)32)44-23-9-12-27(37-16-23)45-30(33,34)35/h3-12,16,22,24,26,29H,2,13,15,17-18H2,1H3,(H,38,40)/t22-,24?,26-/m0/s1
InChIKeyOHFGYKXQBBDCMW-NMUSUVFJSA-N
XLogP5.42
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
CID 174046580
CID 174046580
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 165147759
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 175163358
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-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
CID 166650281
benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
CID 166644355

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (CID 166650389) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC(Oc4ccc(OC(F)(F)F)nc4)C[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The InChIKey is OHFGYKXQBBDCMW-NMUSUVFJSA-N. The full InChI is InChI=1S/C30H29F5N4O6S/c1-2-46(41,42)25-10-5-19(6-11-25)26(13-14-36)38-28(40)20-3-7-21(8-4-20)39-17-24(15-22(39)18-43-29(31)32)44-23-9-12-27(37-16-23)45-30(33,34)35/h3-12,16,22,24,26,29H,2,13,15,17-18H2,1H3,(H,38,40)/t22-,24?,26-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 668.64 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166650389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).