N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide

C21H19F3N4O5 — CID 10528103

IUPACN-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O5/c1-10(2)15(17(30)21(22,23)24)25-14(29)9-28-13(11-6-4-3-5-7-11)8-12-16(19(28)32)26-20(33)27-18(12)31/h3-8,10,15H,9H2,1-2H3,(H,25,29)(H2,26,27,31,33)
InChIKeyZNHHLURDTJYWSY-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.32
Rot. Bonds6

About N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-6-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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide (PubChem CID 10528103) 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-6-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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
PubChem CID10528103
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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O5/c1-10(2)15(17(30)21(22,23)24)25-14(29)9-28-13(11-6-4-3-5-7-11)8-12-16(19(28)32)26-20(33)27-18(12)31/h3-8,10,15H,9H2,1-2H3,(H,25,29)(H2,26,27,31,33)
InChIKeyZNHHLURDTJYWSY-UHFFFAOYSA-N
XLogP1.32
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-6-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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide (CID 10528103) is N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-6-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-6-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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)[nH]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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide?
The InChIKey is ZNHHLURDTJYWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c1-10(2)15(17(30)21(22,23)24)25-14(29)9-28-13(11-6-4-3-5-7-11)8-12-16(19(28)32)26-20(33)27-18(12)31/h3-8,10,15H,9H2,1-2H3,(H,25,29)(H2,26,27,31,33).
What are the key properties of N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-2-(2,4,8-trioxo-6-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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide has a molecular weight of 464.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 10528103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).