3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione

C24H19ClF4N2O2 — CID 158323479

IUPAC3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cl)cc1F)C(=O)N1CCC(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C24H19ClF4N2O2/c25-16-6-5-15(19(26)12-16)11-21(32)23(33)31-9-7-14(8-10-31)18-13-22(24(27,28)29)30-20-4-2-1-3-17(18)20/h1-6,12-14H,7-11H2
InChIKeyMIOHAWRQTRWICI-UHFFFAOYSA-N
MW478.87 g/mol
LogP5.56
Rot. Bonds4

About 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione

3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione (PubChem CID 158323479) has the molecular formula C24H19ClF4N2O2 and a molecular weight of 478.87 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione
PubChem CID158323479
Molecular FormulaC24H19ClF4N2O2
Molecular Weight478.87 g/mol
Exact Mass478.11
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cl)cc1F)C(=O)N1CCC(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C24H19ClF4N2O2/c25-16-6-5-15(19(26)12-16)11-21(32)23(33)31-9-7-14(8-10-31)18-13-22(24(27,28)29)30-20-4-2-1-3-17(18)20/h1-6,12-14H,7-11H2
InChIKeyMIOHAWRQTRWICI-UHFFFAOYSA-N
XLogP5.56
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidine-1-carboxylic acid
CID 169084061
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
7-chloro-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 71385990
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
4-chloro-2-(trifluoromethyl)quinoline
CID 2736709
2-(4-chloro-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 56923362
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
3-(4-chlorophenyl)-1-[4-(6-fluoro-8-methylquinolin-4-yl)piperidin-1-yl]propane-1,2-dione
CID 158335303
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]methyl]cyclohexyl]-4-morpholin-4-yl-4-oxobutanamide
CID 164990430

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione (CID 158323479) is 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione is O=C(Cc1ccc(Cl)cc1F)C(=O)N1CCC(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione?
The InChIKey is MIOHAWRQTRWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N2O2/c25-16-6-5-15(19(26)12-16)11-21(32)23(33)31-9-7-14(8-10-31)18-13-22(24(27,28)29)30-20-4-2-1-3-17(18)20/h1-6,12-14H,7-11H2.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione?
3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione has a molecular weight of 478.87 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-[4-[2-(trifluoromethyl)quinolin-4-yl]piperidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 158323479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).