N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide

C15H9F7N4O4S — CID 19039303

IUPACN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H9F7N4O4S/c1-6-11(14(17,18)19)25(2)13(28)26(12(6)27)10-4-9(7(5-23)3-8(10)16)24-31(29,30)15(20,21)22/h3-4,24H,1-2H3
InChIKeyVOLQXKQJMIVKGI-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.14
Rot. Bonds3

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

N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19039303) has the molecular formula C15H9F7N4O4S and a molecular weight of 474.31 g/mol. Its IUPAC name is N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID19039303
Molecular FormulaC15H9F7N4O4S
Molecular Weight474.31 g/mol
Exact Mass474.02
IUPAC NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H9F7N4O4S/c1-6-11(14(17,18)19)25(2)13(28)26(12(6)27)10-4-9(7(5-23)3-8(10)16)24-31(29,30)15(20,21)22/h3-4,24H,1-2H3
InChIKeyVOLQXKQJMIVKGI-UHFFFAOYSA-N
XLogP2.14
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide (CID 19039303) is N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(F)(F)F)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VOLQXKQJMIVKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F7N4O4S/c1-6-11(14(17,18)19)25(2)13(28)26(12(6)27)10-4-9(7(5-23)3-8(10)16)24-31(29,30)15(20,21)22/h3-4,24H,1-2H3.
What are the key properties of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 474.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19039303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).