6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C27H30F3N5O3 — CID 178097274

About 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097274) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178097274
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: CC(=O)N1[C@H](C)CN(C(=O)c2ccc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C[C@@H]1C
• InChI: InChI=1S/C27H30F3N5O3/c1-14-12-34(13-15(2)35(14)18(5)36)26(38)19-6-8-20(9-7-19)31-16(3)21-10-22-24(11-23(21)27(28,29)30)32-17(4)33-25(22)37/h6-11,14-16,31H,12-13H2,1-5H3,(H,32,33,37)/t14-,15+,16-/m0/s1
• InChIKey: OGQKWEFQOIVNLN-XHSDSOJGSA-N
• XLogP: 4.50
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097274) is 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is CC(=O)N1[C@H](C)CN(C(=O)c2ccc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C[C@@H]1C.

What is the InChIKey of 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is OGQKWEFQOIVNLN-XHSDSOJGSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-14-12-34(13-15(2)35(14)18(5)36)26(38)19-6-8-20(9-7-19)31-16(3)21-10-22-24(11-23(21)27(28,29)30)32-17(4)33-25(22)37/h6-11,14-16,31H,12-13H2,1-5H3,(H,32,33,37)/t14-,15+,16-/m0/s1.

What are the key properties of 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 529.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).