benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate

C28H27FN2O4 — CID 18626427

IUPACbenzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate
SMILESO=C(CC(C(=O)c1ccc(F)cc1)c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H27FN2O4/c29-24-8-6-23(7-9-24)27(33)25(21-10-14-30-15-11-21)18-26(32)22-12-16-31(17-13-22)28(34)35-19-20-4-2-1-3-5-20/h1-11,14-15,22,25H,12-13,16-19H2
InChIKeyJXZMQTSHROGQKW-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.20
Rot. Bonds8

About benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate

benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate (PubChem CID 18626427) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate
PubChem CID18626427
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Namebenzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate
SMILESO=C(CC(C(=O)c1ccc(F)cc1)c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H27FN2O4/c29-24-8-6-23(7-9-24)27(33)25(21-10-14-30-15-11-21)18-26(32)22-12-16-31(17-13-22)28(34)35-19-20-4-2-1-3-5-20/h1-11,14-15,22,25H,12-13,16-19H2
InChIKeyJXZMQTSHROGQKW-UHFFFAOYSA-N
XLogP5.20
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate (CID 18626427) is benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate is O=C(CC(C(=O)c1ccc(F)cc1)c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate?
The InChIKey is JXZMQTSHROGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4/c29-24-8-6-23(7-9-24)27(33)25(21-10-14-30-15-11-21)18-26(32)22-12-16-31(17-13-22)28(34)35-19-20-4-2-1-3-5-20/h1-11,14-15,22,25H,12-13,16-19H2.
What are the key properties of benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate?
benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 18626427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).