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

C20H11ClF4N4O4 — CID 3508757

IUPACN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C20H11ClF4N4O4/c21-9-5-7-10(8-6-9)29-14-13(16(31)27-18(29)33)19(17(32)26-14,20(23,24)25)28-15(30)11-3-1-2-4-12(11)22/h1-8H,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyXWHLZLNFXFXPLA-UHFFFAOYSA-N
MW482.78 g/mol
LogP2.46
Rot. Bonds3

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

N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 3508757) has the molecular formula C20H11ClF4N4O4 and a molecular weight of 482.78 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID3508757
Molecular FormulaC20H11ClF4N4O4
Molecular Weight482.78 g/mol
Exact Mass482.04
IUPAC NameN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C20H11ClF4N4O4/c21-9-5-7-10(8-6-9)29-14-13(16(31)27-18(29)33)19(17(32)26-14,20(23,24)25)28-15(30)11-3-1-2-4-12(11)22/h1-8H,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyXWHLZLNFXFXPLA-UHFFFAOYSA-N
XLogP2.46
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.78
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (CID 3508757) is N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is XWHLZLNFXFXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N4O4/c21-9-5-7-10(8-6-9)29-14-13(16(31)27-18(29)33)19(17(32)26-14,20(23,24)25)28-15(30)11-3-1-2-4-12(11)22/h1-8H,(H,26,32)(H,28,30)(H,27,31,33).
What are the key properties of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 482.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 3508757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).