(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate

C31H28FNO4 — CID 22126794

IUPAC(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OC(Cc1ccc2ccccc2c1)OC(=O)N1CCC(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H28FNO4/c32-28-14-12-24(13-15-28)25-16-18-33(19-17-25)31(35)37-29(36-30(34)26-7-2-1-3-8-26)21-22-10-11-23-6-4-5-9-27(23)20-22/h1-15,20,25,29H,16-19,21H2
InChIKeySLLMALQQUMMRLL-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.72
Rot. Bonds6

About (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate

(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 22126794) has the molecular formula C31H28FNO4 and a molecular weight of 497.57 g/mol. Its IUPAC name is (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID22126794
Molecular FormulaC31H28FNO4
Molecular Weight497.57 g/mol
Exact Mass497.20
IUPAC Name(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OC(Cc1ccc2ccccc2c1)OC(=O)N1CCC(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H28FNO4/c32-28-14-12-24(13-15-28)25-16-18-33(19-17-25)31(35)37-29(36-30(34)26-7-2-1-3-8-26)21-22-10-11-23-6-4-5-9-27(23)20-22/h1-15,20,25,29H,16-19,21H2
InChIKeySLLMALQQUMMRLL-UHFFFAOYSA-N
XLogP6.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate (CID 22126794) is (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate is O=C(OC(Cc1ccc2ccccc2c1)OC(=O)N1CCC(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is SLLMALQQUMMRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO4/c32-28-14-12-24(13-15-28)25-16-18-33(19-17-25)31(35)37-29(36-30(34)26-7-2-1-3-8-26)21-22-10-11-23-6-4-5-9-27(23)20-22/h1-15,20,25,29H,16-19,21H2.
What are the key properties of (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate?
(1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 22126794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).