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

C15H7F7N4O3 — CID 11048135

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H7F7N4O3/c1-25-10(14(17,18)19)4-11(27)26(13(25)29)9-3-8(6(5-23)2-7(9)16)24-12(28)15(20,21)22/h2-4H,1H3,(H,24,28)
InChIKeyUTQWEYFBWFQCTD-UHFFFAOYSA-N
MW424.23 g/mol
LogP2.07
Rot. Bonds2

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

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 11048135) has the molecular formula C15H7F7N4O3 and a molecular weight of 424.23 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID11048135
Molecular FormulaC15H7F7N4O3
Molecular Weight424.23 g/mol
Exact Mass424.04
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=O)C(F)(F)F)c(C#N)cc2F)c1=O
InChIInChI=1S/C15H7F7N4O3/c1-25-10(14(17,18)19)4-11(27)26(13(25)29)9-3-8(6(5-23)2-7(9)16)24-12(28)15(20,21)22/h2-4H,1H3,(H,24,28)
InChIKeyUTQWEYFBWFQCTD-UHFFFAOYSA-N
XLogP2.07
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide (CID 11048135) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(NC(=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]-2,2,2-trifluoroacetamide?
The InChIKey is UTQWEYFBWFQCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F7N4O3/c1-25-10(14(17,18)19)4-11(27)26(13(25)29)9-3-8(6(5-23)2-7(9)16)24-12(28)15(20,21)22/h2-4H,1H3,(H,24,28).
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 424.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11048135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).