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

C23H19F3N4O4 — CID 2962317

IUPAC2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1
InChIInChI=1S/C23H19F3N4O4/c1-13-7-5-6-10-15(13)18(31)29-22(23(24,25)26)16-17(27-20(22)33)30(21(34)28-19(16)32)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeySQSVLPRIDHRKMM-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.23
Rot. Bonds5

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

2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 2962317) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID2962317
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1
InChIInChI=1S/C23H19F3N4O4/c1-13-7-5-6-10-15(13)18(31)29-22(23(24,25)26)16-17(27-20(22)33)30(21(34)28-19(16)32)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeySQSVLPRIDHRKMM-UHFFFAOYSA-N
XLogP2.23
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 2962317) is 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is Cc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1.
What is the InChIKey of 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is SQSVLPRIDHRKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-13-7-5-6-10-15(13)18(31)29-22(23(24,25)26)16-17(27-20(22)33)30(21(34)28-19(16)32)12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34).
What are the key properties of 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 472.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 2962317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).