[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C24H25F3N2O6 — CID 42543426

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H25F3N2O6/c1-33-18-7-8-19(20(13-18)34-2)28-21(30)14-35-23(32)16-9-11-29(12-10-16)22(31)15-3-5-17(6-4-15)24(25,26)27/h3-8,13,16H,9-12,14H2,1-2H3,(H,28,30)
InChIKeyBMNCWVDFLXPZGC-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.76
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 42543426) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID42543426
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H25F3N2O6/c1-33-18-7-8-19(20(13-18)34-2)28-21(30)14-35-23(32)16-9-11-29(12-10-16)22(31)15-3-5-17(6-4-15)24(25,26)27/h3-8,13,16H,9-12,14H2,1-2H3,(H,28,30)
InChIKeyBMNCWVDFLXPZGC-UHFFFAOYSA-N
XLogP3.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543434
[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-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
N'-[2-(4-methoxyanilino)acetyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbohydrazide
CID 55497462
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
1-(2,4-dimethoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108698
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 42543426) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is BMNCWVDFLXPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6/c1-33-18-7-8-19(20(13-18)34-2)28-21(30)14-35-23(32)16-9-11-29(12-10-16)22(31)15-3-5-17(6-4-15)24(25,26)27/h3-8,13,16H,9-12,14H2,1-2H3,(H,28,30).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 494.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42543426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).