3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione

C14H12F3N3O3 — CID 71931642

IUPAC3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione
SMILESO=C1C(n2c(=O)[nH]c3ccccc3c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)7-19-6-5-10(12(19)22)20-11(21)8-3-1-2-4-9(8)18-13(20)23/h1-4,10H,5-7H2,(H,18,23)
InChIKeyWZGGJQNRZPIWMX-UHFFFAOYSA-N
MW327.26 g/mol
LogP1.03
Rot. Bonds2

About 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione

3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione (PubChem CID 71931642) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione
PubChem CID71931642
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione
SMILESO=C1C(n2c(=O)[nH]c3ccccc3c2=O)CCN1CC(F)(F)F
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)7-19-6-5-10(12(19)22)20-11(21)8-3-1-2-4-9(8)18-13(20)23/h1-4,10H,5-7H2,(H,18,23)
InChIKeyWZGGJQNRZPIWMX-UHFFFAOYSA-N
XLogP1.03
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione (CID 71931642) is 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione is O=C1C(n2c(=O)[nH]c3ccccc3c2=O)CCN1CC(F)(F)F.
What is the InChIKey of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione?
The InChIKey is WZGGJQNRZPIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)7-19-6-5-10(12(19)22)20-11(21)8-3-1-2-4-9(8)18-13(20)23/h1-4,10H,5-7H2,(H,18,23).
What are the key properties of 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione?
3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione has a molecular weight of 327.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 71931642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).