4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine

C30H36FNO — CID 143838819

IUPAC4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
SMILESCC1CN(Cc2ccc(F)cc2)CCC1CCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36FNO/c1-24-22-32(23-25-15-17-29(31)18-16-25)20-19-26(24)10-8-9-21-33-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-7,11-18,24,26,30H,8-10,19-23H2,1H3
InChIKeyANIIZPHOCFFFNL-UHFFFAOYSA-N
MW445.62 g/mol
LogP7.26
Rot. Bonds10

About 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine

4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine (PubChem CID 143838819) has the molecular formula C30H36FNO and a molecular weight of 445.62 g/mol. Its IUPAC name is 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
PubChem CID143838819
Molecular FormulaC30H36FNO
Molecular Weight445.62 g/mol
Exact Mass445.28
IUPAC Name4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
SMILESCC1CN(Cc2ccc(F)cc2)CCC1CCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36FNO/c1-24-22-32(23-25-15-17-29(31)18-16-25)20-19-26(24)10-8-9-21-33-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-7,11-18,24,26,30H,8-10,19-23H2,1H3
InChIKeyANIIZPHOCFFFNL-UHFFFAOYSA-N
XLogP7.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 57.26
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

4-(2-benzhydryloxyethyl)-3-ethoxy-1-[(4-fluorophenyl)methyl]piperidine
CID 143838823
ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
CID 10812222
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
CID 11016872
ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10600010
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
CID 69236553
ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
CID 155906430
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-bromophenyl)methyl]piperidine
CID 10875649
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(naphthalen-2-ylmethyl)piperidine
CID 10367506
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine
CID 11628203
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine?
The IUPAC name of 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine (CID 143838819) is 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine.
What is the SMILES notation for 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine?
The canonical SMILES for 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine is CC1CN(Cc2ccc(F)cc2)CCC1CCCCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine?
The InChIKey is ANIIZPHOCFFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO/c1-24-22-32(23-25-15-17-29(31)18-16-25)20-19-26(24)10-8-9-21-33-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-7,11-18,24,26,30H,8-10,19-23H2,1H3.
What are the key properties of 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine?
4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine has a molecular weight of 445.62 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine is sourced from PubChem (CID 143838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).