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

C22H17F3N4O5 — CID 40733882

IUPAC2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C22H17F3N4O5/c1-11-7-9-12(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)13-5-3-4-6-14(13)34-2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)/t21-/m0/s1
InChIKeySMCNCNPURZKJMG-NRFANRHFSA-N
MW474.40 g/mol
LogP1.98
Rot. Bonds4

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

2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 40733882) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID40733882
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C22H17F3N4O5/c1-11-7-9-12(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)13-5-3-4-6-14(13)34-2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)/t21-/m0/s1
InChIKeySMCNCNPURZKJMG-NRFANRHFSA-N
XLogP1.98
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3804622
N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
CID 2007159
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
4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 3285260
N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 41021093
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 42553712
N-[(3R)-4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2712170
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-methoxybenzamide
CID 2968794
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
CID 2217217

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 40733882) is 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1.
What is the InChIKey of 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is SMCNCNPURZKJMG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-11-7-9-12(10-8-11)29-16-15(18(31)27-20(29)33)21(19(32)26-16,22(23,24)25)28-17(30)13-5-3-4-6-14(13)34-2/h3-10H,1-2H3,(H,26,32)(H,28,30)(H,27,31,33)/t21-/m0/s1.
What are the key properties of 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 474.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 40733882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).