4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile

C23H18F3N3O3 — CID 86732393

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H18F3N3O3/c1-32-19-10-13(12-27)8-9-16(19)21-20-17(6-3-7-18(20)30)29(22(31)28-21)15-5-2-4-14(11-15)23(24,25)26/h2,4-5,8-11,21H,3,6-7H2,1H3,(H,28,31)
InChIKeyJYNJGLYCASDGNR-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.86
Rot. Bonds3

About 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile (PubChem CID 86732393) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile
PubChem CID86732393
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H18F3N3O3/c1-32-19-10-13(12-27)8-9-16(19)21-20-17(6-3-7-18(20)30)29(22(31)28-21)15-5-2-4-14(11-15)23(24,25)26/h2,4-5,8-11,21H,3,6-7H2,1H3,(H,28,31)
InChIKeyJYNJGLYCASDGNR-UHFFFAOYSA-N
XLogP4.86
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile (CID 86732393) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CCC2.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile?
The InChIKey is JYNJGLYCASDGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-32-19-10-13(12-27)8-9-16(19)21-20-17(6-3-7-18(20)30)29(22(31)28-21)15-5-2-4-14(11-15)23(24,25)26/h2,4-5,8-11,21H,3,6-7H2,1H3,(H,28,31).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile has a molecular weight of 441.41 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 86732393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).