3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one

C17H18F3N3O2 — CID 136512739

IUPAC3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
SMILESCC(N1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1)C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-11(17(18,19)20)22-6-8-23(9-7-22)16(25)13-10-21-14-5-3-2-4-12(14)15(13)24/h2-5,10-11H,6-9H2,1H3,(H,21,24)
InChIKeyUWWYDZGYGJAUCL-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.24
Rot. Bonds2

About 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one

3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 136512739) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
PubChem CID136512739
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
SMILESCC(N1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1)C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-11(17(18,19)20)22-6-8-23(9-7-22)16(25)13-10-21-14-5-3-2-4-12(14)15(13)24/h2-5,10-11H,6-9H2,1H3,(H,21,24)
InChIKeyUWWYDZGYGJAUCL-UHFFFAOYSA-N
XLogP2.24
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one with MolForge

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Related Compounds

3-[4-(1-thiophen-3-ylethyl)piperazine-1-carbonyl]-1H-quinolin-4-one
CID 136531723
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
3-(2,2-dimethylthiomorpholine-4-carbonyl)-1H-quinolin-4-one
CID 71975257
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
(1-methylpyrrol-2-yl)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methanone
CID 71977597
3-[2-(hydroxymethyl)morpholine-4-carbonyl]-1H-quinolin-4-one
CID 81197737
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
3-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-quinolin-4-one
CID 95588730
1H-indol-3-yl-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 97329098
3-(4-phenylpiperazine-1-carbonyl)-8-(trifluoromethyl)-1H-quinolin-4-one
CID 43853764

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one (CID 136512739) is 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one is CC(N1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is UWWYDZGYGJAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-11(17(18,19)20)22-6-8-23(9-7-22)16(25)13-10-21-14-5-3-2-4-12(14)15(13)24/h2-5,10-11H,6-9H2,1H3,(H,21,24).
What are the key properties of 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one?
3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 353.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 136512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).