N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide

C22H31F3N6O3S — CID 146287873

IUPACN-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C22H31F3N6O3S/c1-14-9-18(11-20(26-14)22(23,24)25)10-17-7-6-8-30(13-17)15(2)19-12-21(27-16(3)32)31(28-19)35(33,34)29(4)5/h9,11-12,15,17H,6-8,10,13H2,1-5H3,(H,27,32)/t15?,17-/m1/s1
InChIKeyCINFEGYBWCEJKG-OMOCHNIRSA-N
MW516.59 g/mol
LogP3.23
Rot. Bonds7

About N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide

N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide (PubChem CID 146287873) has the molecular formula C22H31F3N6O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide
PubChem CID146287873
Molecular FormulaC22H31F3N6O3S
Molecular Weight516.59 g/mol
Exact Mass516.21
IUPAC NameN-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C22H31F3N6O3S/c1-14-9-18(11-20(26-14)22(23,24)25)10-17-7-6-8-30(13-17)15(2)19-12-21(27-16(3)32)31(28-19)35(33,34)29(4)5/h9,11-12,15,17H,6-8,10,13H2,1-5H3,(H,27,32)/t15?,17-/m1/s1
InChIKeyCINFEGYBWCEJKG-OMOCHNIRSA-N
XLogP3.23
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide (CID 146287873) is N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide is CC(=O)Nc1cc(C(C)N2CCC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
The InChIKey is CINFEGYBWCEJKG-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H31F3N6O3S/c1-14-9-18(11-20(26-14)22(23,24)25)10-17-7-6-8-30(13-17)15(2)19-12-21(27-16(3)32)31(28-19)35(33,34)29(4)5/h9,11-12,15,17H,6-8,10,13H2,1-5H3,(H,27,32)/t15?,17-/m1/s1.
What are the key properties of N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide?
N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide has a molecular weight of 516.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylsulfamoyl)-3-[1-[(3R)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 146287873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).