3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine

C29H40FNO — CID 19832048

IUPAC3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine
SMILESCCCCCN1CCC(c2ccc(F)cc2)C(COc2ccccc2C2CCCCC2)C1
InChIInChI=1S/C29H40FNO/c1-2-3-9-19-31-20-18-27(24-14-16-26(30)17-15-24)25(21-31)22-32-29-13-8-7-12-28(29)23-10-5-4-6-11-23/h7-8,12-17,23,25,27H,2-6,9-11,18-22H2,1H3
InChIKeyMYVMHJCDCGIRCE-UHFFFAOYSA-N
MW437.64 g/mol
LogP7.55
Rot. Bonds9

About 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine

3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine (PubChem CID 19832048) has the molecular formula C29H40FNO and a molecular weight of 437.64 g/mol. Its IUPAC name is 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine.

Molecular Properties

Compound Name3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine
PubChem CID19832048
Molecular FormulaC29H40FNO
Molecular Weight437.64 g/mol
Exact Mass437.31
IUPAC Name3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine
SMILESCCCCCN1CCC(c2ccc(F)cc2)C(COc2ccccc2C2CCCCC2)C1
InChIInChI=1S/C29H40FNO/c1-2-3-9-19-31-20-18-27(24-14-16-26(30)17-15-24)25(21-31)22-32-29-13-8-7-12-28(29)23-10-5-4-6-11-23/h7-8,12-17,23,25,27H,2-6,9-11,18-22H2,1H3
InChIKeyMYVMHJCDCGIRCE-UHFFFAOYSA-N
XLogP7.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine?
The IUPAC name of 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine (CID 19832048) is 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine.
What is the SMILES notation for 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine?
The canonical SMILES for 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine is CCCCCN1CCC(c2ccc(F)cc2)C(COc2ccccc2C2CCCCC2)C1.
What is the InChIKey of 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine?
The InChIKey is MYVMHJCDCGIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FNO/c1-2-3-9-19-31-20-18-27(24-14-16-26(30)17-15-24)25(21-31)22-32-29-13-8-7-12-28(29)23-10-5-4-6-11-23/h7-8,12-17,23,25,27H,2-6,9-11,18-22H2,1H3.
What are the key properties of 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine?
3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine has a molecular weight of 437.64 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexylphenoxy)methyl]-4-(4-fluorophenyl)-1-pentylpiperidine is sourced from PubChem (CID 19832048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).