[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H18F3N3O4 — CID 135515801

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-6-4-5-13(11-14)21(22,23)24)31-18(28)10-9-17-26-16-8-3-2-7-15(16)20(30)27-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMMNYHNLJXDUTFC-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.44
Rot. Bonds6

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135515801) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135515801
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-6-4-5-13(11-14)21(22,23)24)31-18(28)10-9-17-26-16-8-3-2-7-15(16)20(30)27-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMMNYHNLJXDUTFC-UHFFFAOYSA-N
XLogP3.44
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135515801) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is MMNYHNLJXDUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-6-4-5-13(11-14)21(22,23)24)31-18(28)10-9-17-26-16-8-3-2-7-15(16)20(30)27-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 433.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135515801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).