N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C34H37F5N6O4S — CID 167488258

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488258) has the molecular formula C34H37F5N6O4S and a molecular weight of 720.77 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488258
• Molecular Formula: C34H37F5N6O4S
• Molecular Weight: 720.77 g/mol
• Exact Mass: 720.25
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@@](CCc4cccc(C(F)(F)F)n4)(N(C)C)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C34H37F5N6O4S/c1-43(2)33(14-11-24-7-5-8-30(42-24)34(37,38)39)13-6-16-44(21-33)25-17-27(35)32(28(36)18-25)50(46,47)45(31-12-15-40-22-41-31)20-23-9-10-26(48-3)19-29(23)49-4/h5,7-10,12,15,17-19,22H,6,11,13-14,16,20-21H2,1-4H3/t33-/m0/s1
• InChIKey: YVVDQTHOVNREHD-XIFFEERXSA-N
• XLogP: 6.11
• TPSA: 100.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.77
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488258) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

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

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@@](CCc4cccc(C(F)(F)F)n4)(N(C)C)C3)cc2F)c(OC)c1.

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

The InChIKey is YVVDQTHOVNREHD-XIFFEERXSA-N. The full InChI is InChI=1S/C34H37F5N6O4S/c1-43(2)33(14-11-24-7-5-8-30(42-24)34(37,38)39)13-6-16-44(21-33)25-17-27(35)32(28(36)18-25)50(46,47)45(31-12-15-40-22-41-31)20-23-9-10-26(48-3)19-29(23)49-4/h5,7-10,12,15,17-19,22H,6,11,13-14,16,20-21H2,1-4H3/t33-/m0/s1.

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

N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 720.77 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).