ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate

C18H21F3N2O5 — CID 108929904

IUPACethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F3N2O5/c1-2-27-17(26)28-14-5-3-13(4-6-14)15(24)23-9-7-12(8-10-23)11-22-16(25)18(19,20)21/h3-6,12H,2,7-11H2,1H3,(H,22,25)
InChIKeyBNBBKYJIVRYABL-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.75
Rot. Bonds5

About ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108929904) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108929904
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Nameethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F3N2O5/c1-2-27-17(26)28-14-5-3-13(4-6-14)15(24)23-9-7-12(8-10-23)11-22-16(25)18(19,20)21/h3-6,12H,2,7-11H2,1H3,(H,22,25)
InChIKeyBNBBKYJIVRYABL-UHFFFAOYSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate 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

ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930096
ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930212
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
[4-[4-(3,3-dimethylbutanoylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563377
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (CID 108929904) is ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is BNBBKYJIVRYABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-2-27-17(26)28-14-5-3-13(4-6-14)15(24)23-9-7-12(8-10-23)11-22-16(25)18(19,20)21/h3-6,12H,2,7-11H2,1H3,(H,22,25).
What are the key properties of ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 402.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).