4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene

C28H34F5N5O2S — CID 167488271

IUPAC4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene
SMILESCN(C)[C@]1(C2CCC2)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.FC(F)(F)c1ccccc1.[H][H]
InChIInChI=1S/C21H27F2N5O2S.C7H5F3.H2/c1-27(2)21(15-5-3-6-15)8-4-10-28(13-21)16-11-17(22)20(18(23)12-16)31(29,30)26-19-7-9-24-14-25-19;8-7(9,10)6-4-2-1-3-5-6;/h7,9,11-12,14-15H,3-6,8,10,13H2,1-2H3,(H,24,25,26);1-5H;1H/t21-;;/m1../s1
InChIKeyVZJYWYYYUNPQOJ-GHVWMZMZSA-N
MW599.67 g/mol
LogP6.21
Rot. Bonds6

About 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene

4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene (PubChem CID 167488271) has the molecular formula C28H34F5N5O2S and a molecular weight of 599.67 g/mol. Its IUPAC name is 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene.

Molecular Properties

Compound Name4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene
PubChem CID167488271
Molecular FormulaC28H34F5N5O2S
Molecular Weight599.67 g/mol
Exact Mass599.24
IUPAC Name4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene
SMILESCN(C)[C@]1(C2CCC2)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.FC(F)(F)c1ccccc1.[H][H]
InChIInChI=1S/C21H27F2N5O2S.C7H5F3.H2/c1-27(2)21(15-5-3-6-15)8-4-10-28(13-21)16-11-17(22)20(18(23)12-16)31(29,30)26-19-7-9-24-14-25-19;8-7(9,10)6-4-2-1-3-5-6;/h7,9,11-12,14-15H,3-6,8,10,13H2,1-2H3,(H,24,25,26);1-5H;1H/t21-;;/m1../s1
InChIKeyVZJYWYYYUNPQOJ-GHVWMZMZSA-N
XLogP6.21
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene?
The IUPAC name of 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene (CID 167488271) is 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene.
What is the SMILES notation for 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene?
The canonical SMILES for 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene is CN(C)[C@]1(C2CCC2)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.FC(F)(F)c1ccccc1.[H][H].
What is the InChIKey of 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene?
The InChIKey is VZJYWYYYUNPQOJ-GHVWMZMZSA-N. The full InChI is InChI=1S/C21H27F2N5O2S.C7H5F3.H2/c1-27(2)21(15-5-3-6-15)8-4-10-28(13-21)16-11-17(22)20(18(23)12-16)31(29,30)26-19-7-9-24-14-25-19;8-7(9,10)6-4-2-1-3-5-6;/h7,9,11-12,14-15H,3-6,8,10,13H2,1-2H3,(H,24,25,26);1-5H;1H/t21-;;/m1../s1.
What are the key properties of 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene?
4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene has a molecular weight of 599.67 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-cyclobutyl-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;trifluoromethylbenzene is sourced from PubChem (CID 167488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).