3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one

C21H18F3N3O2 — CID 43853764

IUPAC3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2c(C(F)(F)F)cccc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)17-8-4-7-15-18(17)25-13-16(19(15)28)20(29)27-11-9-26(10-12-27)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,28)
InChIKeyLHQFSDMMFPUIKW-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.51
Rot. Bonds2

About 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one

3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 43853764) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID43853764
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2c(C(F)(F)F)cccc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)17-8-4-7-15-18(17)25-13-16(19(15)28)20(29)27-11-9-26(10-12-27)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,28)
InChIKeyLHQFSDMMFPUIKW-UHFFFAOYSA-N
XLogP3.51
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1H-quinolin-4-one
CID 70737618
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
3-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 25333485
3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
CID 86596257
3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
CID 136512739
2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154890246
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
5-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 4826168
2-[3-[4-(1H-indole-3-carbonyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399232
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456369
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one (CID 43853764) is 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one is O=C(c1c[nH]c2c(C(F)(F)F)cccc2c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is LHQFSDMMFPUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)17-8-4-7-15-18(17)25-13-16(19(15)28)20(29)27-11-9-26(10-12-27)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,25,28).
What are the key properties of 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one?
3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 401.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 43853764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).