N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C20H17F5N4O3S — CID 118307627

About N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 118307627) has the molecular formula C20H17F5N4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 118307627
• Molecular Formula: C20H17F5N4O3S
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.09
• IUPAC Name: N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
• InChI: InChI=1S/C20H17F5N4O3S/c1-33(31,32)29-15-9-13(11-2-4-12(5-3-11)17(30)18(21)22)8-14(10-15)27-19-26-7-6-16(28-19)20(23,24)25/h2-10,17-18,29-30H,1H3,(H,26,27,28)/t17-/m1/s1
• InChIKey: DCLFZLFMLWKGAK-QGZVFWFLSA-N
• XLogP: 4.58
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 118307627) is N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1.

What is the InChIKey of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?

The InChIKey is DCLFZLFMLWKGAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17F5N4O3S/c1-33(31,32)29-15-9-13(11-2-4-12(5-3-11)17(30)18(21)22)8-14(10-15)27-19-26-7-6-16(28-19)20(23,24)25/h2-10,17-18,29-30H,1H3,(H,26,27,28)/t17-/m1/s1.

What are the key properties of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?

N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 488.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 118307627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).