[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C23H23F3N2O4 — CID 86960898

IUPAC[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCNC(=O)c1ccc(OC(=O)C2CCC(=O)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-3-27-21(30)15-6-10-17(11-7-15)32-22(31)18-12-13-19(29)28(2)20(18)14-4-8-16(9-5-14)23(24,25)26/h4-11,18,20H,3,12-13H2,1-2H3,(H,27,30)
InChIKeyPVCPYKHUBVXUPW-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.97
Rot. Bonds5

About [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 86960898) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID86960898
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCNC(=O)c1ccc(OC(=O)C2CCC(=O)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-3-27-21(30)15-6-10-17(11-7-15)32-22(31)18-12-13-19(29)28(2)20(18)14-4-8-16(9-5-14)23(24,25)26/h4-11,18,20H,3,12-13H2,1-2H3,(H,27,30)
InChIKeyPVCPYKHUBVXUPW-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-methoxy-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 96998691
N-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 86957651
1-methyl-6-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 86955595
(2R,3R)-N-ethyl-1-methyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 95738423
(5R,6R)-1-methyl-5-(piperazine-1-carbonyl)-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 124684488
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 86955879
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide;hydrochloride
CID 120653334
(2R,3S)-2-(4-fluorophenyl)-1-methyl-6-oxo-N-propylpiperidine-3-carboxamide
CID 97457717
3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151099
[4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 100614354
N-cyclopropyl-2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 71689571

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 86960898) is [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCNC(=O)c1ccc(OC(=O)C2CCC(=O)N(C)C2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is PVCPYKHUBVXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-3-27-21(30)15-6-10-17(11-7-15)32-22(31)18-12-13-19(29)28(2)20(18)14-4-8-16(9-5-14)23(24,25)26/h4-11,18,20H,3,12-13H2,1-2H3,(H,27,30).
What are the key properties of [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
[4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenyl] 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 86960898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).