2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C20H17F3N4O2 — CID 165414456

IUPAC2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)14-5-3-4-13(12-14)18(29)26-8-10-27(11-9-26)19-24-16-7-2-1-6-15(16)17(28)25-19/h1-7,12,15H,8-11H2
InChIKeyGOEZQFCOSGCUFB-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.54
Rot. Bonds1

About 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414456) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414456
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)14-5-3-4-13(12-14)18(29)26-8-10-27(11-9-26)19-24-16-7-2-1-6-15(16)17(28)25-19/h1-7,12,15H,8-11H2
InChIKeyGOEZQFCOSGCUFB-UHFFFAOYSA-N
XLogP2.54
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl) benzyl)phthalazin-1(2H)-one
CID 138374928
2-[3-[4-(Trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137129896
4-(3-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-]pyridin-5-yl)piperazine-1-carbonyl)-4-trifluoromethylbenzyl)phthalazin-1(2H)-one
CID 138374940
US11390610, Example 31
CID 165414466
US11390610, Example 34
CID 165414469
US11390610, Example 137
CID 165414621
4-(3-(4-(2-carbonyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one
CID 138374932
US11390610, Example 78
CID 165414518
US11390610, Example 103
CID 165414558
1-{3-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-4-[3-(trifluoromethyl)benzoyl]piperazine
CID 53184211
2-[2-[4-[3-(Trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134802736
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135674307

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414456) is 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is GOEZQFCOSGCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)14-5-3-4-13(12-14)18(29)26-8-10-27(11-9-26)19-24-16-7-2-1-6-15(16)17(28)25-19/h1-7,12,15H,8-11H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 402.38 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).