4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H28F5N5O3S — CID 167488289

About 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488289) has the molecular formula C26H28F5N5O3S and a molecular weight of 585.60 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488289
• Molecular Formula: C26H28F5N5O3S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.18
• IUPAC Name: 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CN(C)[C@]1(CCc2cccc(C(F)(F)F)c2)CN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)CC[C@@H]1O
• InChI: InChI=1S/C26H28F5N5O3S/c1-35(2)25(9-6-17-4-3-5-18(12-17)26(29,30)31)15-36(11-8-22(25)37)19-13-20(27)24(21(28)14-19)40(38,39)34-23-7-10-32-16-33-23/h3-5,7,10,12-14,16,22,37H,6,8-9,11,15H2,1-2H3,(H,32,33,34)/t22-,25+/m0/s1
• InChIKey: KQLTWZFIDRAWCI-WIOPSUGQSA-N
• XLogP: 4.08
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488289) is 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@]1(CCc2cccc(C(F)(F)F)c2)CN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)CC[C@@H]1O.

What is the InChIKey of 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is KQLTWZFIDRAWCI-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H28F5N5O3S/c1-35(2)25(9-6-17-4-3-5-18(12-17)26(29,30)31)15-36(11-8-22(25)37)19-13-20(27)24(21(28)14-19)40(38,39)34-23-7-10-32-16-33-23/h3-5,7,10,12-14,16,22,37H,6,8-9,11,15H2,1-2H3,(H,32,33,34)/t22-,25+/m0/s1.

What are the key properties of 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 585.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4S)-3-(dimethylamino)-4-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).