[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

C16H16F3N3O4 — CID 2483422

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21
InChIInChI=1S/C16H16F3N3O4/c1-22-11-5-3-2-4-10(11)15(25)21-12(22)6-7-14(24)26-8-13(23)20-9-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,23)
InChIKeyMPRXNEJHFZVNDZ-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.09
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 2483422) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID2483422
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21
InChIInChI=1S/C16H16F3N3O4/c1-22-11-5-3-2-4-10(11)15(25)21-12(22)6-7-14(24)26-8-13(23)20-9-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,23)
InChIKeyMPRXNEJHFZVNDZ-UHFFFAOYSA-N
XLogP1.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (CID 2483422) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is Cn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is MPRXNEJHFZVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-22-11-5-3-2-4-10(11)15(25)21-12(22)6-7-14(24)26-8-13(23)20-9-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 371.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 2483422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).