1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide

C22H19F3N4O3 — CID 58552960

IUPAC1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CCC1C(=O)Nc1cccc2c(=O)n(C)c(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H19F3N4O3/c1-28-16(9-10-17(28)30)20(31)26-15-8-4-7-14-18(15)27-19(29(2)21(14)32)12-5-3-6-13(11-12)22(23,24)25/h3-8,11,16H,9-10H2,1-2H3,(H,26,31)
InChIKeySZTJZKWXJATKHF-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.18
Rot. Bonds3

About 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide

1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 58552960) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID58552960
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CCC1C(=O)Nc1cccc2c(=O)n(C)c(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H19F3N4O3/c1-28-16(9-10-17(28)30)20(31)26-15-8-4-7-14-18(15)27-19(29(2)21(14)32)12-5-3-6-13(11-12)22(23,24)25/h3-8,11,16H,9-10H2,1-2H3,(H,26,31)
InChIKeySZTJZKWXJATKHF-UHFFFAOYSA-N
XLogP3.18
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide (CID 58552960) is 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide is CN1C(=O)CCC1C(=O)Nc1cccc2c(=O)n(C)c(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is SZTJZKWXJATKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-28-16(9-10-17(28)30)20(31)26-15-8-4-7-14-18(15)27-19(29(2)21(14)32)12-5-3-6-13(11-12)22(23,24)25/h3-8,11,16H,9-10H2,1-2H3,(H,26,31).
What are the key properties of 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 58552960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).