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

C20H12F4N4O4 — CID 3804622

IUPAC4-fluoro-N-[2,4,6-trioxo-1-phenyl-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-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H12F4N4O4/c21-11-8-6-10(7-9-11)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)12-4-2-1-3-5-12/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyDNHVPMCSWWUSHB-UHFFFAOYSA-N
MW448.33 g/mol
LogP1.80
Rot. Bonds3

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

4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 3804622) has the molecular formula C20H12F4N4O4 and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID3804622
Molecular FormulaC20H12F4N4O4
Molecular Weight448.33 g/mol
Exact Mass448.08
IUPAC Name4-fluoro-N-[2,4,6-trioxo-1-phenyl-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-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H12F4N4O4/c21-11-8-6-10(7-9-11)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)12-4-2-1-3-5-12/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)
InChIKeyDNHVPMCSWWUSHB-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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 3804622) is 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2,4,6-trioxo-1-phenyl-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-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is DNHVPMCSWWUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O4/c21-11-8-6-10(7-9-11)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)12-4-2-1-3-5-12/h1-9H,(H,25,31)(H,27,29)(H,26,30,32).
What are the key properties of 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
4-fluoro-N-[2,4,6-trioxo-1-phenyl-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 4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 3804622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).