N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide

C18H17F5N6O4S — CID 135320866

About N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide (PubChem CID 135320866) has the molecular formula C18H17F5N6O4S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide
• PubChem CID: 135320866
• Molecular Formula: C18H17F5N6O4S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide
• SMILES: CN(CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C18H17F5N6O4S/c1-29(34(2,30)31)9-13(10-3-5-12(6-4-10)33-18(21,22)23)26-17-24-7-11(8-25-17)15-27-28-16(32-15)14(19)20/h3-8,13-14H,9H2,1-2H3,(H,24,25,26)
• InChIKey: BYKHXTVTEXRHAW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 123.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide (CID 135320866) is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide is CN(CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O.

What is the InChIKey of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide?

The InChIKey is BYKHXTVTEXRHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O4S/c1-29(34(2,30)31)9-13(10-3-5-12(6-4-10)33-18(21,22)23)26-17-24-7-11(8-25-17)15-27-28-16(32-15)14(19)20/h3-8,13-14H,9H2,1-2H3,(H,24,25,26).

What are the key properties of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide?

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 508.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 135320866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).