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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Related Compounds

(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
CID 18645250
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
CID 70364796
2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 70053028
(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
CID 67647141
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
CID 18635538
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 67673628
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086

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).