ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate

C24H27FN2O5 — CID 108930156

IUPACethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H27FN2O5/c1-2-31-24(30)32-20-9-7-18(8-10-20)23(29)27-13-11-17(12-14-27)16-26-22(28)15-19-5-3-4-6-21(19)25/h3-10,17H,2,11-16H2,1H3,(H,26,28)
InChIKeyFGWZIHNEUJTXFX-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.57
Rot. Bonds7

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

ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108930156) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108930156
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Nameethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H27FN2O5/c1-2-31-24(30)32-20-9-7-18(8-10-20)23(29)27-13-11-17(12-14-27)16-26-22(28)15-19-5-3-4-6-21(19)25/h3-10,17H,2,11-16H2,1H3,(H,26,28)
InChIKeyFGWZIHNEUJTXFX-UHFFFAOYSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
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
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (CID 108930156) is ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)Cc3ccccc3F)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is FGWZIHNEUJTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-2-31-24(30)32-20-9-7-18(8-10-20)23(29)27-13-11-17(12-14-27)16-26-22(28)15-19-5-3-4-6-21(19)25/h3-10,17H,2,11-16H2,1H3,(H,26,28).
What are the key properties of ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 442.49 g/mol, XLogP of 3.57, 7 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-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108930156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).