N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C14H7F7N4O4S — CID 19039297

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H7F7N4O4S/c1-24-10(13(16,17)18)4-11(26)25(12(24)27)9-3-8(6(5-22)2-7(9)15)23-30(28,29)14(19,20)21/h2-4,23H,1H3
InChIKeyIPWCHKHBYKJOND-UHFFFAOYSA-N
MW460.29 g/mol
LogP1.83
Rot. Bonds3

About N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19039297) has the molecular formula C14H7F7N4O4S and a molecular weight of 460.29 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID19039297
Molecular FormulaC14H7F7N4O4S
Molecular Weight460.29 g/mol
Exact Mass460.01
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H7F7N4O4S/c1-24-10(13(16,17)18)4-11(26)25(12(24)27)9-3-8(6(5-22)2-7(9)15)23-30(28,29)14(19,20)21/h2-4,23H,1H3
InChIKeyIPWCHKHBYKJOND-UHFFFAOYSA-N
XLogP1.83
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 19039297) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is IPWCHKHBYKJOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F7N4O4S/c1-24-10(13(16,17)18)4-11(26)25(12(24)27)9-3-8(6(5-22)2-7(9)15)23-30(28,29)14(19,20)21/h2-4,23H,1H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 460.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).