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

C21H14ClF3N4O4 — CID 2217217

IUPACN-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
SMILESO=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O4/c22-13-8-6-12(7-9-13)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,26,32)(H,28,30)(H,27,31,33)/t20-/m1/s1
InChIKeyUVYGBEMHXMDIOW-HXUWFJFHSA-N
MW478.81 g/mol
LogP2.38
Rot. Bonds4

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

N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 2217217) has the molecular formula C21H14ClF3N4O4 and a molecular weight of 478.81 g/mol. Its IUPAC name is N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID2217217
Molecular FormulaC21H14ClF3N4O4
Molecular Weight478.81 g/mol
Exact Mass478.07
IUPAC NameN-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
SMILESO=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O4/c22-13-8-6-12(7-9-13)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,26,32)(H,28,30)(H,27,31,33)/t20-/m1/s1
InChIKeyUVYGBEMHXMDIOW-HXUWFJFHSA-N
XLogP2.38
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3919067
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
2-chloro-N-[(5R)-2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 98153226
2-chloro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 86809362
N-[(5R)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
CID 41025187
4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3804622
N-[1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)imidazol-4-yl]-4-chlorobenzamide
CID 17344621
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
1-benzyl-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 1392100
N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 41021093

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide (CID 2217217) is N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide is O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is UVYGBEMHXMDIOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H14ClF3N4O4/c22-13-8-6-12(7-9-13)16(30)28-20(21(23,24)25)14-15(26-18(20)32)29(19(33)27-17(14)31)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,26,32)(H,28,30)(H,27,31,33)/t20-/m1/s1.
What are the key properties of N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide?
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 478.81 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 2217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).