(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C21H19ClF3N3O3 — CID 55516736

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C1CCc2cc(OC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2N1
InChIInChI=1S/C21H19ClF3N3O3/c22-16-10-14(21(23,24)25)11-26-19(16)28-7-5-12(6-8-28)20(30)31-15-2-3-17-13(9-15)1-4-18(29)27-17/h2-3,9-12H,1,4-8H2,(H,27,29)
InChIKeyTUZCKCGVIBKBOD-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.46
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 55516736) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID55516736
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C1CCc2cc(OC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2N1
InChIInChI=1S/C21H19ClF3N3O3/c22-16-10-14(21(23,24)25)11-26-19(16)28-7-5-12(6-8-28)20(30)31-15-2-3-17-13(9-15)1-4-18(29)27-17/h2-3,9-12H,1,4-8H2,(H,27,29)
InChIKeyTUZCKCGVIBKBOD-UHFFFAOYSA-N
XLogP4.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 51113442
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]piperidine-4-carboxamide
CID 31397276
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2766908
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802790
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119453373
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
N-(1-carbamoylcyclopropyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 71852720
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 51153994

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 55516736) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C1CCc2cc(OC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is TUZCKCGVIBKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-16-10-14(21(23,24)25)11-26-19(16)28-7-5-12(6-8-28)20(30)31-15-2-3-17-13(9-15)1-4-18(29)27-17/h2-3,9-12H,1,4-8H2,(H,27,29).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 453.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 55516736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).