[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C23H21FN2O3S — CID 56528274

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-18-6-3-5-17(15-18)21(19-7-1-2-11-25-19)29-23(28)16-9-12-26(13-10-16)22(27)20-8-4-14-30-20/h1-8,11,14-16,21H,9-10,12-13H2
InChIKeyKJSPAIDTGWOQAS-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.47
Rot. Bonds5

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 56528274) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID56528274
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-18-6-3-5-17(15-18)21(19-7-1-2-11-25-19)29-23(28)16-9-12-26(13-10-16)22(27)20-8-4-14-30-20/h1-8,11,14-16,21H,9-10,12-13H2
InChIKeyKJSPAIDTGWOQAS-UHFFFAOYSA-N
XLogP4.47
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 56528274) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is O=C(OC(c1cccc(F)c1)c1ccccn1)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is KJSPAIDTGWOQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-18-6-3-5-17(15-18)21(19-7-1-2-11-25-19)29-23(28)16-9-12-26(13-10-16)22(27)20-8-4-14-30-20/h1-8,11,14-16,21H,9-10,12-13H2.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 56528274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).