N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide

C21H19F3N4O5 — CID 11798332

IUPACN-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O5/c1-11(2)15(17(30)21(22,23)24)25-14(29)10-27-9-8-13-16(19(27)32)26-20(33)28(18(13)31)12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,25,29)(H,26,33)
InChIKeyDQIDMCUBRKTNER-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.11
Rot. Bonds6

About N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide

N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide (PubChem CID 11798332) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
PubChem CID11798332
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC NameN-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O5/c1-11(2)15(17(30)21(22,23)24)25-14(29)10-27-9-8-13-16(19(27)32)26-20(33)28(18(13)31)12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,25,29)(H,26,33)
InChIKeyDQIDMCUBRKTNER-UHFFFAOYSA-N
XLogP1.11
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide?
The IUPAC name of N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide (CID 11798332) is N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide.
What is the SMILES notation for N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide?
The canonical SMILES for N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide is CC(C)C(NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide?
The InChIKey is DQIDMCUBRKTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c1-11(2)15(17(30)21(22,23)24)25-14(29)10-27-9-8-13-16(19(27)32)26-20(33)28(18(13)31)12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,25,29)(H,26,33).
What are the key properties of N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide?
N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide has a molecular weight of 464.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-3-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 11798332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).