7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C20H16F4N4O2 — CID 155548588

IUPAC7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C20H16F4N4O2/c1-26-8-9-27(11-17(26)29)19-25-16-10-13(21)4-7-15(16)18(30)28(19)14-5-2-12(3-6-14)20(22,23)24/h2-7,10H,8-9,11H2,1H3
InChIKeyNPZBKVRAQCZVDA-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.82
Rot. Bonds2

About 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 155548588) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID155548588
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C20H16F4N4O2/c1-26-8-9-27(11-17(26)29)19-25-16-10-13(21)4-7-15(16)18(30)28(19)14-5-2-12(3-6-14)20(22,23)24/h2-7,10H,8-9,11H2,1H3
InChIKeyNPZBKVRAQCZVDA-UHFFFAOYSA-N
XLogP2.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 155548588) is 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is NPZBKVRAQCZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-26-8-9-27(11-17(26)29)19-25-16-10-13(21)4-7-15(16)18(30)28(19)14-5-2-12(3-6-14)20(22,23)24/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 420.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-methyl-3-oxopiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 155548588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).