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

C20H13F3N4O4 — CID 4125582

IUPACN-[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)c1ccccc1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)19(26-15(28)11-7-3-1-4-8-11)13-14(24-17(19)30)27(18(31)25-16(13)29)12-9-5-2-6-10-12/h1-10H,(H,24,30)(H,26,28)(H,25,29,31)
InChIKeyDGNSHDORJARQCX-UHFFFAOYSA-N
MW430.34 g/mol
LogP1.67
Rot. Bonds3

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

N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 4125582) has the molecular formula C20H13F3N4O4 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID4125582
Molecular FormulaC20H13F3N4O4
Molecular Weight430.34 g/mol
Exact Mass430.09
IUPAC NameN-[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)c1ccccc1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)19(26-15(28)11-7-3-1-4-8-11)13-14(24-17(19)30)27(18(31)25-16(13)29)12-9-5-2-6-10-12/h1-10H,(H,24,30)(H,26,28)(H,25,29,31)
InChIKeyDGNSHDORJARQCX-UHFFFAOYSA-N
XLogP1.67
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 4125582) is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 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)c1ccccc1.
What is the InChIKey of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is DGNSHDORJARQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4/c21-20(22,23)19(26-15(28)11-7-3-1-4-8-11)13-14(24-17(19)30)27(18(31)25-16(13)29)12-9-5-2-6-10-12/h1-10H,(H,24,30)(H,26,28)(H,25,29,31).
What are the key properties of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 430.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 4125582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).