N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide

C31H25F8N9O7S2 — CID 161133754

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cncnc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cncnc1
InChIInChI=1S/C16H14F4N4O4S.C15H11F4N5O3S/c1-29(27,28)24(12-5-21-9-22-6-12)8-11-3-2-10(4-13(11)17)14(25)7-23-15(26)16(18,19)20;1-28(25,26)24(11-5-20-8-21-6-11)7-10-3-2-9(4-12(10)16)13-22-23-14(27-13)15(17,18)19/h2-6,9H,7-8H2,1H3,(H,23,26);2-6,8H,7H2,1H3
InChIKeyUMNJHKRULUTTGO-UHFFFAOYSA-N
MW851.71 g/mol
LogP4.09
Rot. Bonds12

About N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 161133754) has the molecular formula C31H25F8N9O7S2 and a molecular weight of 851.71 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
PubChem CID161133754
Molecular FormulaC31H25F8N9O7S2
Molecular Weight851.71 g/mol
Exact Mass851.12
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cncnc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cncnc1
InChIInChI=1S/C16H14F4N4O4S.C15H11F4N5O3S/c1-29(27,28)24(12-5-21-9-22-6-12)8-11-3-2-10(4-13(11)17)14(25)7-23-15(26)16(18,19)20;1-28(25,26)24(11-5-20-8-21-6-11)7-10-3-2-9(4-12(10)16)13-22-23-14(27-13)15(17,18)19/h2-6,9H,7-8H2,1H3,(H,23,26);2-6,8H,7H2,1H3
InChIKeyUMNJHKRULUTTGO-UHFFFAOYSA-N
XLogP4.09
TPSA211.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide (CID 161133754) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cncnc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cncnc1.
What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is UMNJHKRULUTTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O4S.C15H11F4N5O3S/c1-29(27,28)24(12-5-21-9-22-6-12)8-11-3-2-10(4-13(11)17)14(25)7-23-15(26)16(18,19)20;1-28(25,26)24(11-5-20-8-21-6-11)7-10-3-2-9(4-12(10)16)13-22-23-14(27-13)15(17,18)19/h2-6,9H,7-8H2,1H3,(H,23,26);2-6,8H,7H2,1H3.
What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 851.71 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyrimidin-5-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[3-fluoro-4-[[methylsulfonyl(pyrimidin-5-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 161133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).