N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C38H42F5N5O5S — CID 167488312

About N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488312) has the molecular formula C38H42F5N5O5S and a molecular weight of 775.84 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488312
• Molecular Formula: C38H42F5N5O5S
• Molecular Weight: 775.84 g/mol
• Exact Mass: 775.28
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@@](CCc4cccc(C(F)(F)F)c4)(N(C)[C@@H]4CCOC4)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C38H42F5N5O5S/c1-46(29-12-17-53-23-29)37(14-10-26-6-4-7-28(18-26)38(41,42)43)13-5-16-47(24-37)30-19-32(39)36(33(40)20-30)54(49,50)48(35-11-15-44-25-45-35)22-27-8-9-31(51-2)21-34(27)52-3/h4,6-9,11,15,18-21,25,29H,5,10,12-14,16-17,22-24H2,1-3H3/t29-,37+/m1/s1
• InChIKey: ZOEIRVXQZZVTHK-IIZRLQMASA-N
• XLogP: 6.88
• TPSA: 97.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.84
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488312) is N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

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

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@@](CCc4cccc(C(F)(F)F)c4)(N(C)[C@@H]4CCOC4)C3)cc2F)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is ZOEIRVXQZZVTHK-IIZRLQMASA-N. The full InChI is InChI=1S/C38H42F5N5O5S/c1-46(29-12-17-53-23-29)37(14-10-26-6-4-7-28(18-26)38(41,42)43)13-5-16-47(24-37)30-19-32(39)36(33(40)20-30)54(49,50)48(35-11-15-44-25-45-35)22-27-8-9-31(51-2)21-34(27)52-3/h4,6-9,11,15,18-21,25,29H,5,10,12-14,16-17,22-24H2,1-3H3/t29-,37+/m1/s1.

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

N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 775.84 g/mol, XLogP of 6.88, 13 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]-2,6-difluoro-4-[(3R)-3-[methyl-[(3R)-oxolan-3-yl]amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).