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

C21H14ClF3N4O4 — CID 3892967

IUPACN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClF3N4O4/c1-10-2-4-11(5-3-10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)13-8-6-12(22)7-9-13/h2-9H,1H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyNYDJQHPVLOCLLU-UHFFFAOYSA-N
MW478.81 g/mol
LogP2.63
Rot. Bonds3

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

N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 3892967) has the molecular formula C21H14ClF3N4O4 and a molecular weight of 478.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
PubChem CID3892967
Molecular FormulaC21H14ClF3N4O4
Molecular Weight478.81 g/mol
Exact Mass478.07
IUPAC NameN-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClF3N4O4/c1-10-2-4-11(5-3-10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)13-8-6-12(22)7-9-13/h2-9H,1H3,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyNYDJQHPVLOCLLU-UHFFFAOYSA-N
XLogP2.63
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 52.63
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]-4-methylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (CID 3892967) is N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is NYDJQHPVLOCLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O4/c1-10-2-4-11(5-3-10)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)13-8-6-12(22)7-9-13/h2-9H,1H3,(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]-4-methylbenzamide?
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 478.81 g/mol, XLogP of 2.63, 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]-4-methylbenzamide is sourced from PubChem (CID 3892967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).