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

C23H22ClF3N2O4 — CID 42543332

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H22ClF3N2O4/c1-14-2-7-18(12-19(14)24)28-20(30)13-33-22(32)16-8-10-29(11-9-16)21(31)15-3-5-17(6-4-15)23(25,26)27/h2-7,12,16H,8-11,13H2,1H3,(H,28,30)
InChIKeyKSBVMVIXFSUSJD-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.70
Rot. Bonds5

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 42543332) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID42543332
Molecular FormulaC23H22ClF3N2O4
Molecular Weight482.89 g/mol
Exact Mass482.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H22ClF3N2O4/c1-14-2-7-18(12-19(14)24)28-20(30)13-33-22(32)16-8-10-29(11-9-16)21(31)15-3-5-17(6-4-15)23(25,26)27/h2-7,12,16H,8-11,13H2,1H3,(H,28,30)
InChIKeyKSBVMVIXFSUSJD-UHFFFAOYSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate 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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18272318
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543525
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543434
[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
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
N-(4-chloro-2-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41171917
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
1-(4-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 7961983
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
N-[4-(dimethylamino)-3-methylphenyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55652632

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 42543332) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is KSBVMVIXFSUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c1-14-2-7-18(12-19(14)24)28-20(30)13-33-22(32)16-8-10-29(11-9-16)21(31)15-3-5-17(6-4-15)23(25,26)27/h2-7,12,16H,8-11,13H2,1H3,(H,28,30).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 482.89 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42543332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).