N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

C20H12F4N4O4 — CID 3440146

IUPACN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H12F4N4O4/c21-11-6-8-12(9-7-11)28-14-13(16(30)26-18(28)32)19(17(31)25-14,20(22,23)24)27-15(29)10-4-2-1-3-5-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyUFCNPCMLOACNPX-UHFFFAOYSA-N
MW448.33 g/mol
LogP1.80
Rot. Bonds3

About N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 3440146) has the molecular formula C20H12F4N4O4 and a molecular weight of 448.33 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID3440146
Molecular FormulaC20H12F4N4O4
Molecular Weight448.33 g/mol
Exact Mass448.08
IUPAC NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H12F4N4O4/c21-11-6-8-12(9-7-11)28-14-13(16(30)26-18(28)32)19(17(31)25-14,20(22,23)24)27-15(29)10-4-2-1-3-5-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyUFCNPCMLOACNPX-UHFFFAOYSA-N
XLogP1.80
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide 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-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 3440146) is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is UFCNPCMLOACNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O4/c21-11-6-8-12(9-7-11)28-14-13(16(30)26-18(28)32)19(17(31)25-14,20(22,23)24)27-15(29)10-4-2-1-3-5-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32).
What are the key properties of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 448.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 3440146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).