ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate

C24H27FN2O5 — CID 108930460

IUPACethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27FN2O5/c1-2-31-24(30)32-21-9-7-18(8-10-21)23(29)26-20-12-14-27(15-13-20)22(28)11-6-17-4-3-5-19(25)16-17/h3-5,7-10,16,20H,2,6,11-15H2,1H3,(H,26,29)
InChIKeyNEHVGWONERKMRZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.71
Rot. Bonds7

About ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate

ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate (PubChem CID 108930460) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
PubChem CID108930460
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Nameethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27FN2O5/c1-2-31-24(30)32-21-9-7-18(8-10-21)23(29)26-20-12-14-27(15-13-20)22(28)11-6-17-4-3-5-19(25)16-17/h3-5,7-10,16,20H,2,6,11-15H2,1H3,(H,26,29)
InChIKeyNEHVGWONERKMRZ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930454
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 110726946
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930368
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate (CID 108930460) is ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1.
What is the InChIKey of ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The InChIKey is NEHVGWONERKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-2-31-24(30)32-21-9-7-18(8-10-21)23(29)26-20-12-14-27(15-13-20)22(28)11-6-17-4-3-5-19(25)16-17/h3-5,7-10,16,20H,2,6,11-15H2,1H3,(H,26,29).
What are the key properties of ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate has a molecular weight of 442.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).