2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

C20H19F3N4O — CID 135569887

IUPAC2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)14-4-3-5-15(12-14)27-10-8-26(9-11-27)13-18-24-17-7-2-1-6-16(17)19(28)25-18/h1-7,12H,8-11,13H2,(H,24,25,28)
InChIKeyZHPNTPXWSWQLSI-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.26
Rot. Bonds3

About 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135569887) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135569887
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)14-4-3-5-15(12-14)27-10-8-26(9-11-27)13-18-24-17-7-2-1-6-16(17)19(28)25-18/h1-7,12H,8-11,13H2,(H,24,25,28)
InChIKeyZHPNTPXWSWQLSI-UHFFFAOYSA-N
XLogP3.26
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
1-(anthracen-9-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2244842
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2117138
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 2768858
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135569887) is 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is ZHPNTPXWSWQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c21-20(22,23)14-4-3-5-15(12-14)27-10-8-26(9-11-27)13-18-24-17-7-2-1-6-16(17)19(28)25-18/h1-7,12H,8-11,13H2,(H,24,25,28).
What are the key properties of 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 388.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135569887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).