benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate

C23H27FN2O3 — CID 44765110

IUPACbenzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H27FN2O3/c24-21-10-8-19(9-11-21)20-12-15-26(16-13-20)22(27)7-4-14-25-23(28)29-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-17H2,(H,25,28)
InChIKeyZNVWSLQQXDUQHX-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.24
Rot. Bonds7

About benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate

benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 44765110) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate
PubChem CID44765110
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namebenzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H27FN2O3/c24-21-10-8-19(9-11-21)20-12-15-26(16-13-20)22(27)7-4-14-25-23(28)29-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-17H2,(H,25,28)
InChIKeyZNVWSLQQXDUQHX-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate (CID 44765110) is benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate is O=C(NCCCC(=O)N1CCC(c2ccc(F)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is ZNVWSLQQXDUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-21-10-8-19(9-11-21)20-12-15-26(16-13-20)22(27)7-4-14-25-23(28)29-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-17H2,(H,25,28).
What are the key properties of benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate?
benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 398.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 44765110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).