[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate

C23H34FNO2 — CID 18598976

IUPAC[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate
SMILESCCCCCC1CCN(C2CCC(OC(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H34FNO2/c1-2-3-4-5-18-14-16-25(17-15-18)21-10-12-22(13-11-21)27-23(26)19-6-8-20(24)9-7-19/h6-9,18,21-22H,2-5,10-17H2,1H3
InChIKeyNEZDHKBNJLNGIQ-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.59
Rot. Bonds7

About [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate

[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate (PubChem CID 18598976) has the molecular formula C23H34FNO2 and a molecular weight of 375.53 g/mol. Its IUPAC name is [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate
PubChem CID18598976
Molecular FormulaC23H34FNO2
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate
SMILESCCCCCC1CCN(C2CCC(OC(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H34FNO2/c1-2-3-4-5-18-14-16-25(17-15-18)21-10-12-22(13-11-21)27-23(26)19-6-8-20(24)9-7-19/h6-9,18,21-22H,2-5,10-17H2,1H3
InChIKeyNEZDHKBNJLNGIQ-UHFFFAOYSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.59
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-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate?
The IUPAC name of [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate (CID 18598976) is [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate?
The canonical SMILES for [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate is CCCCCC1CCN(C2CCC(OC(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate?
The InChIKey is NEZDHKBNJLNGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO2/c1-2-3-4-5-18-14-16-25(17-15-18)21-10-12-22(13-11-21)27-23(26)19-6-8-20(24)9-7-19/h6-9,18,21-22H,2-5,10-17H2,1H3.
What are the key properties of [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate?
[4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate has a molecular weight of 375.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylpiperidin-1-yl)cyclohexyl] 4-fluorobenzoate is sourced from PubChem (CID 18598976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).