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

C20H11F5N4O4 — CID 3980734

IUPAC4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H11F5N4O4/c21-10-3-1-9(2-4-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-7-5-11(22)6-8-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyMSGLVIZXBZHAOZ-UHFFFAOYSA-N
MW466.32 g/mol
LogP1.94
Rot. Bonds3

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

4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 3980734) has the molecular formula C20H11F5N4O4 and a molecular weight of 466.32 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID3980734
Molecular FormulaC20H11F5N4O4
Molecular Weight466.32 g/mol
Exact Mass466.07
IUPAC Name4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H11F5N4O4/c21-10-3-1-9(2-4-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-7-5-11(22)6-8-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33)
InChIKeyMSGLVIZXBZHAOZ-UHFFFAOYSA-N
XLogP1.94
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3804622
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
4-methyl-N-[(5S)-1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 25287702
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 40733882
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
CID 42649939
N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
CID 2007159
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
CID 2217217
(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 42553712
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3919067
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 3285260

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 3980734) is 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is MSGLVIZXBZHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5N4O4/c21-10-3-1-9(2-4-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-7-5-11(22)6-8-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33).
What are the key properties of 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 466.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 3980734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).