(7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

C22H18F3N3O — CID 41386841

About (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

(7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 41386841) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 41386841
• Molecular Formula: C22H18F3N3O
• Molecular Weight: 397.40 g/mol
• Exact Mass: 397.14
• IUPAC Name: (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
• SMILES: Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)C[C@H](c1ccccc1)C2
• InChI: InChI=1S/C22H18F3N3O/c1-13-20-18(10-15(11-19(20)29)14-6-3-2-4-7-14)28-21(26-13)27-17-9-5-8-16(12-17)22(23,24)25/h2-9,12,15H,10-11H2,1H3,(H,26,27,28)/t15-/m1/s1
• InChIKey: KNQCGHFYTNNWES-OAHLLOKOSA-N
• XLogP: 5.46
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.40
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (CID 41386841) is (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)C[C@H](c1ccccc1)C2.

What is the InChIKey of (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is KNQCGHFYTNNWES-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-13-20-18(10-15(11-19(20)29)14-6-3-2-4-7-14)28-21(26-13)27-17-9-5-8-16(12-17)22(23,24)25/h2-9,12,15H,10-11H2,1H3,(H,26,27,28)/t15-/m1/s1.

What are the key properties of (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?

(7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 397.40 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 41386841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).