(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate

C21H25FN2O2 — CID 59865064

IUPAC(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCC(CCCCc2ccncc2)CC1
InChIInChI=1S/C21H25FN2O2/c22-19-5-7-20(8-6-19)26-21(25)24-15-11-18(12-16-24)4-2-1-3-17-9-13-23-14-10-17/h5-10,13-14,18H,1-4,11-12,15-16H2
InChIKeyMQERAGGTTPYMSG-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.84
Rot. Bonds6

About (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate

(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate (PubChem CID 59865064) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
PubChem CID59865064
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCC(CCCCc2ccncc2)CC1
InChIInChI=1S/C21H25FN2O2/c22-19-5-7-20(8-6-19)26-21(25)24-15-11-18(12-16-24)4-2-1-3-17-9-13-23-14-10-17/h5-10,13-14,18H,1-4,11-12,15-16H2
InChIKeyMQERAGGTTPYMSG-UHFFFAOYSA-N
XLogP4.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
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 (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate (CID 59865064) is (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate is O=C(Oc1ccc(F)cc1)N1CCC(CCCCc2ccncc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The InChIKey is MQERAGGTTPYMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-19-5-7-20(8-6-19)26-21(25)24-15-11-18(12-16-24)4-2-1-3-17-9-13-23-14-10-17/h5-10,13-14,18H,1-4,11-12,15-16H2.
What are the key properties of (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
(4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate is sourced from PubChem (CID 59865064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).