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

C17H15F3N4O4 — CID 42649939

IUPACN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
SMILESCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C17H15F3N4O4/c1-2-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,21,27)(H,23,25)(H,22,26,28)
InChIKeyNYZBFZFETBBOHV-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.15
Rot. Bonds4

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

N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide (PubChem CID 42649939) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide.

Molecular Properties

Compound NameN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
PubChem CID42649939
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC NameN-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
SMILESCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C17H15F3N4O4/c1-2-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,21,27)(H,23,25)(H,22,26,28)
InChIKeyNYZBFZFETBBOHV-UHFFFAOYSA-N
XLogP1.15
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.15
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]butanamide?
The IUPAC name of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide (CID 42649939) is N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide.
What is the SMILES notation for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide?
The canonical SMILES for N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide is CCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1.
What is the InChIKey of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide?
The InChIKey is NYZBFZFETBBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-2-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,21,27)(H,23,25)(H,22,26,28).
What are the key properties of N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide?
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide has a molecular weight of 396.33 g/mol, XLogP of 1.15, 4 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]butanamide is sourced from PubChem (CID 42649939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).