[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C21H19ClF3N3O4 — CID 42543434

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1cccnc1Cl
InChIInChI=1S/C21H19ClF3N3O4/c22-18-16(2-1-9-26-18)27-17(29)12-32-20(31)14-7-10-28(11-8-14)19(30)13-3-5-15(6-4-13)21(23,24)25/h1-6,9,14H,7-8,10-12H2,(H,27,29)
InChIKeyGTIONIYUDOZRHZ-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.79
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 42543434) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID42543434
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1cccnc1Cl
InChIInChI=1S/C21H19ClF3N3O4/c22-18-16(2-1-9-26-18)27-17(29)12-32-20(31)14-7-10-28(11-8-14)19(30)13-3-5-15(6-4-13)21(23,24)25/h1-6,9,14H,7-8,10-12H2,(H,27,29)
InChIKeyGTIONIYUDOZRHZ-UHFFFAOYSA-N
XLogP3.79
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739812
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543426
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543833
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543525
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
1-[4-(trifluoromethyl)benzoyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]piperidine-4-carboxamide
CID 55934156
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360135
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681317

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 42543434) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is GTIONIYUDOZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c22-18-16(2-1-9-26-18)27-17(29)12-32-20(31)14-7-10-28(11-8-14)19(30)13-3-5-15(6-4-13)21(23,24)25/h1-6,9,14H,7-8,10-12H2,(H,27,29).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 469.85 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42543434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).