4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione

C27H20BrF3N2O2 — CID 86732303

IUPAC4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20BrF3N2O2/c28-20-11-9-17(10-12-20)25-24-22(13-18(14-23(24)34)16-5-2-1-3-6-16)33(26(35)32-25)21-8-4-7-19(15-21)27(29,30)31/h1-12,15,18,25H,13-14H2,(H,32,35)
InChIKeyAAWWOBAKHVHMEB-UHFFFAOYSA-N
MW541.37 g/mol
LogP7.14
Rot. Bonds3

About 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione

4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione (PubChem CID 86732303) has the molecular formula C27H20BrF3N2O2 and a molecular weight of 541.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
PubChem CID86732303
Molecular FormulaC27H20BrF3N2O2
Molecular Weight541.37 g/mol
Exact Mass540.07
IUPAC Name4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20BrF3N2O2/c28-20-11-9-17(10-12-20)25-24-22(13-18(14-23(24)34)16-5-2-1-3-6-16)33(26(35)32-25)21-8-4-7-19(15-21)27(29,30)31/h1-12,15,18,25H,13-14H2,(H,32,35)
InChIKeyAAWWOBAKHVHMEB-UHFFFAOYSA-N
XLogP7.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The IUPAC name of 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione (CID 86732303) is 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione is O=C1CC(c2ccccc2)CC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The InChIKey is AAWWOBAKHVHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF3N2O2/c28-20-11-9-17(10-12-20)25-24-22(13-18(14-23(24)34)16-5-2-1-3-6-16)33(26(35)32-25)21-8-4-7-19(15-21)27(29,30)31/h1-12,15,18,25H,13-14H2,(H,32,35).
What are the key properties of 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione has a molecular weight of 541.37 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione is sourced from PubChem (CID 86732303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).