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

C21H14F4N4O4 — CID 3794229

IUPACN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O4/c1-10-4-2-3-5-13(10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)12-8-6-11(22)7-9-12/h2-9H,1H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyHKMDCJNDDYUZQF-UHFFFAOYSA-N
MW462.36 g/mol
LogP2.11
Rot. Bonds3

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

N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide (PubChem CID 3794229) has the molecular formula C21H14F4N4O4 and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
PubChem CID3794229
Molecular FormulaC21H14F4N4O4
Molecular Weight462.36 g/mol
Exact Mass462.10
IUPAC NameN-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C21H14F4N4O4/c1-10-4-2-3-5-13(10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)12-8-6-11(22)7-9-12/h2-9H,1H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyHKMDCJNDDYUZQF-UHFFFAOYSA-N
XLogP2.11
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide (CID 3794229) is N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The InChIKey is HKMDCJNDDYUZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O4/c1-10-4-2-3-5-13(10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)12-8-6-11(22)7-9-12/h2-9H,1H3,(H,26,32)(H,28,30)(H,27,31,33).
What are the key properties of N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide has a molecular weight of 462.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide is sourced from PubChem (CID 3794229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).