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

C22H32F3N7O3S — CID 146287729

IUPACN-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCCC(CNc3cc(C)nc(C(F)(F)F)c3)C2)n(S(=O)(=O)N(C)C)n1
InChIInChI=1S/C22H32F3N7O3S/c1-14-9-18(10-20(27-14)22(23,24)25)26-12-17-7-6-8-31(13-17)15(2)19-11-21(28-16(3)33)29-32(19)36(34,35)30(4)5/h9-11,15,17H,6-8,12-13H2,1-5H3,(H,26,27)(H,28,29,33)
InChIKeyFCXKFFRDXVESFR-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.10
Rot. Bonds8

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

N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide (PubChem CID 146287729) has the molecular formula C22H32F3N7O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide
PubChem CID146287729
Molecular FormulaC22H32F3N7O3S
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC NameN-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CCCC(CNc3cc(C)nc(C(F)(F)F)c3)C2)n(S(=O)(=O)N(C)C)n1
InChIInChI=1S/C22H32F3N7O3S/c1-14-9-18(10-20(27-14)22(23,24)25)26-12-17-7-6-8-31(13-17)15(2)19-11-21(28-16(3)33)29-32(19)36(34,35)30(4)5/h9-11,15,17H,6-8,12-13H2,1-5H3,(H,26,27)(H,28,29,33)
InChIKeyFCXKFFRDXVESFR-UHFFFAOYSA-N
XLogP3.10
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide (CID 146287729) is N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide is CC(=O)Nc1cc(C(C)N2CCCC(CNc3cc(C)nc(C(F)(F)F)c3)C2)n(S(=O)(=O)N(C)C)n1.
What is the InChIKey of N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide?
The InChIKey is FCXKFFRDXVESFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7O3S/c1-14-9-18(10-20(27-14)22(23,24)25)26-12-17-7-6-8-31(13-17)15(2)19-11-21(28-16(3)33)29-32(19)36(34,35)30(4)5/h9-11,15,17H,6-8,12-13H2,1-5H3,(H,26,27)(H,28,29,33).
What are the key properties of N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide?
N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide has a molecular weight of 531.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylsulfamoyl)-5-[1-[3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 146287729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).