N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide

C32H31F6N3O4S — CID 166644274

IUPACN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)F)cc2F)cc1
InChIInChI=1S/C32H31F6N3O4S/c1-2-46(43,44)26-12-6-21(7-13-26)29(15-16-39)40-30(42)27-14-11-24(17-28(27)33)41-18-22(5-10-25(41)19-45-31(34)35)20-3-8-23(9-4-20)32(36,37)38/h3-4,6-9,11-14,17,22,25,29,31H,2,5,10,15,18-19H2,1H3,(H,40,42)/t22-,25+,29?/m1/s1
InChIKeyCVUCSJOVMJSBGC-VFEGMVRJSA-N
MW667.67 g/mol
LogP7.01
Rot. Bonds11

About N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide

N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide (PubChem CID 166644274) has the molecular formula C32H31F6N3O4S and a molecular weight of 667.67 g/mol. Its IUPAC name is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
PubChem CID166644274
Molecular FormulaC32H31F6N3O4S
Molecular Weight667.67 g/mol
Exact Mass667.19
IUPAC NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)F)cc2F)cc1
InChIInChI=1S/C32H31F6N3O4S/c1-2-46(43,44)26-12-6-21(7-13-26)29(15-16-39)40-30(42)27-14-11-24(17-28(27)33)41-18-22(5-10-25(41)19-45-31(34)35)20-3-8-23(9-4-20)32(36,37)38/h3-4,6-9,11-14,17,22,25,29,31H,2,5,10,15,18-19H2,1H3,(H,40,42)/t22-,25+,29?/m1/s1
InChIKeyCVUCSJOVMJSBGC-VFEGMVRJSA-N
XLogP7.01
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide (CID 166644274) is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide is CCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)F)cc2F)cc1.
What is the InChIKey of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide?
The InChIKey is CVUCSJOVMJSBGC-VFEGMVRJSA-N. The full InChI is InChI=1S/C32H31F6N3O4S/c1-2-46(43,44)26-12-6-21(7-13-26)29(15-16-39)40-30(42)27-14-11-24(17-28(27)33)41-18-22(5-10-25(41)19-45-31(34)35)20-3-8-23(9-4-20)32(36,37)38/h3-4,6-9,11-14,17,22,25,29,31H,2,5,10,15,18-19H2,1H3,(H,40,42)/t22-,25+,29?/m1/s1.
What are the key properties of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide?
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide has a molecular weight of 667.67 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 166644274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).