N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide

C31H37F5N4O4S — CID 166650302

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@H](N4CCC(C(F)(F)F)CC4)CCC3COC(F)F)cc2)cc1
InChIInChI=1S/C31H37F5N4O4S/c1-2-45(42,43)27-11-5-21(6-12-27)28(13-16-37)38-29(41)22-3-7-24(8-4-22)40-19-25(9-10-26(40)20-44-30(32)33)39-17-14-23(15-18-39)31(34,35)36/h3-8,11-12,23,25-26,28,30H,2,9-10,13-15,17-20H2,1H3,(H,38,41)/t25-,26?,28+/m1/s1
InChIKeyZEFGKAJDLHNNAE-FKKPLYEASA-N
MW656.72 g/mol
LogP5.72
Rot. Bonds11

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide (PubChem CID 166650302) has the molecular formula C31H37F5N4O4S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
PubChem CID166650302
Molecular FormulaC31H37F5N4O4S
Molecular Weight656.72 g/mol
Exact Mass656.25
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@H](N4CCC(C(F)(F)F)CC4)CCC3COC(F)F)cc2)cc1
InChIInChI=1S/C31H37F5N4O4S/c1-2-45(42,43)27-11-5-21(6-12-27)28(13-16-37)38-29(41)22-3-7-24(8-4-22)40-19-25(9-10-26(40)20-44-30(32)33)39-17-14-23(15-18-39)31(34,35)36/h3-8,11-12,23,25-26,28,30H,2,9-10,13-15,17-20H2,1H3,(H,38,41)/t25-,26?,28+/m1/s1
InChIKeyZEFGKAJDLHNNAE-FKKPLYEASA-N
XLogP5.72
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide (CID 166650302) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@H](N4CCC(C(F)(F)F)CC4)CCC3COC(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide?
The InChIKey is ZEFGKAJDLHNNAE-FKKPLYEASA-N. The full InChI is InChI=1S/C31H37F5N4O4S/c1-2-45(42,43)27-11-5-21(6-12-27)28(13-16-37)38-29(41)22-3-7-24(8-4-22)40-19-25(9-10-26(40)20-44-30(32)33)39-17-14-23(15-18-39)31(34,35)36/h3-8,11-12,23,25-26,28,30H,2,9-10,13-15,17-20H2,1H3,(H,38,41)/t25-,26?,28+/m1/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide has a molecular weight of 656.72 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 166650302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).