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

C15H10F6N4O4S — CID 19039308

IUPACN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H10F6N4O4S/c1-6-11(15(19,20)21)24(2)14(27)25(12(6)26)10-4-9(7(5-22)3-8(10)16)23-30(28,29)13(17)18/h3-4,13,23H,1-2H3
InChIKeyFYCHVIGUJSJJDF-UHFFFAOYSA-N
MW456.32 g/mol
LogP1.84
Rot. Bonds4

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

N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide (PubChem CID 19039308) has the molecular formula C15H10F6N4O4S and a molecular weight of 456.32 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-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide
PubChem CID19039308
Molecular FormulaC15H10F6N4O4S
Molecular Weight456.32 g/mol
Exact Mass456.03
IUPAC NameN-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H10F6N4O4S/c1-6-11(15(19,20)21)24(2)14(27)25(12(6)26)10-4-9(7(5-22)3-8(10)16)23-30(28,29)13(17)18/h3-4,13,23H,1-2H3
InChIKeyFYCHVIGUJSJJDF-UHFFFAOYSA-N
XLogP1.84
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 51.84
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-difluoromethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide (CID 19039308) is N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide.
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-difluoromethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(NS(=O)(=O)C(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-difluoromethanesulfonamide?
The InChIKey is FYCHVIGUJSJJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O4S/c1-6-11(15(19,20)21)24(2)14(27)25(12(6)26)10-4-9(7(5-22)3-8(10)16)23-30(28,29)13(17)18/h3-4,13,23H,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-difluoromethanesulfonamide?
N-[2-cyano-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 456.32 g/mol, XLogP of 1.84, 4 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-difluoromethanesulfonamide is sourced from PubChem (CID 19039308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).