2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone

C21H19F3N4O — CID 1069550

IUPAC2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2nc(N3CCN(C(=O)C(F)(F)F)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C21H19F3N4O/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)26-20(25-17)28-11-9-27(10-12-28)19(29)21(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyOJAUKKLSCLUJAR-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.82
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone (PubChem CID 1069550) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
PubChem CID1069550
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2nc(N3CCN(C(=O)C(F)(F)F)CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C21H19F3N4O/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)26-20(25-17)28-11-9-27(10-12-28)19(29)21(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyOJAUKKLSCLUJAR-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone (CID 1069550) is 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone is Cc1ccc2nc(N3CCN(C(=O)C(F)(F)F)CC3)nc(-c3ccccc3)c2c1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OJAUKKLSCLUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)26-20(25-17)28-11-9-27(10-12-28)19(29)21(22,23)24/h2-8,13H,9-12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 400.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1069550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).