N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide

C18H17F3N4O5 — CID 41021093

IUPACN-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
SMILESCOc1ccccc1CCn1c2c(c(=O)[nH]c1=O)[C@@](NC(C)=O)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C18H17F3N4O5/c1-9(26)24-17(18(19,20)21)12-13(22-15(17)28)25(16(29)23-14(12)27)8-7-10-5-3-4-6-11(10)30-2/h3-6H,7-8H2,1-2H3,(H,22,28)(H,24,26)(H,23,27,29)/t17-/m0/s1
InChIKeyLZNIIFJCWLXUFP-KRWDZBQOSA-N
MW426.35 g/mol
LogP0.63
Rot. Bonds5

About N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide

N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide (PubChem CID 41021093) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
PubChem CID41021093
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC NameN-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
SMILESCOc1ccccc1CCn1c2c(c(=O)[nH]c1=O)[C@@](NC(C)=O)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C18H17F3N4O5/c1-9(26)24-17(18(19,20)21)12-13(22-15(17)28)25(16(29)23-14(12)27)8-7-10-5-3-4-6-11(10)30-2/h3-6H,7-8H2,1-2H3,(H,22,28)(H,24,26)(H,23,27,29)/t17-/m0/s1
InChIKeyLZNIIFJCWLXUFP-KRWDZBQOSA-N
XLogP0.63
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 2962323
2-chloro-N-[(5R)-2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 98153226
N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 2968825
2-fluoro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3363443
N-[(5R)-1-[2-(3,4-diethoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
CID 98058872
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
6-hydroxy-1-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-dione
CID 106260066
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
CID 42649939
5-methoxy-1-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrimidine-2,4-dione
CID 167761182
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
CID 2962325
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-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3980734

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide (CID 41021093) is N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide is COc1ccccc1CCn1c2c(c(=O)[nH]c1=O)[C@@](NC(C)=O)(C(F)(F)F)C(=O)N2.
What is the InChIKey of N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The InChIKey is LZNIIFJCWLXUFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c1-9(26)24-17(18(19,20)21)12-13(22-15(17)28)25(16(29)23-14(12)27)8-7-10-5-3-4-6-11(10)30-2/h3-6H,7-8H2,1-2H3,(H,22,28)(H,24,26)(H,23,27,29)/t17-/m0/s1.
What are the key properties of N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide has a molecular weight of 426.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 41021093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).