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

C21H17F3N4O3 — CID 58552818

IUPACN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCC(=O)N3)cccc2c1=O
InChIInChI=1S/C21H17F3N4O3/c1-28-18(11-4-2-5-12(10-11)21(22,23)24)27-17-13(20(28)31)6-3-7-14(17)26-19(30)15-8-9-16(29)25-15/h2-7,10,15H,8-9H2,1H3,(H,25,29)(H,26,30)
InChIKeySDVZIBINVFACKH-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.84
Rot. Bonds3

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

N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 58552818) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID58552818
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCC(=O)N3)cccc2c1=O
InChIInChI=1S/C21H17F3N4O3/c1-28-18(11-4-2-5-12(10-11)21(22,23)24)27-17-13(20(28)31)6-3-7-14(17)26-19(30)15-8-9-16(29)25-15/h2-7,10,15H,8-9H2,1H3,(H,25,29)(H,26,30)
InChIKeySDVZIBINVFACKH-UHFFFAOYSA-N
XLogP2.84
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide (CID 58552818) is N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(NC(=O)C3CCC(=O)N3)cccc2c1=O.
What is the InChIKey of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is SDVZIBINVFACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-28-18(11-4-2-5-12(10-11)21(22,23)24)27-17-13(20(28)31)6-3-7-14(17)26-19(30)15-8-9-16(29)25-15/h2-7,10,15H,8-9H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide?
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 58552818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).