3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine

C33H32F3NO — CID 69342457

IUPAC3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OC(Cc1ccc(F)cc1)c1ccccc1Cc1ccc(F)cc1
InChIInChI=1S/C33H32F3NO/c1-22-18-28(36)14-15-29(22)31-21-37-17-16-32(31)38-33(20-24-8-12-27(35)13-9-24)30-5-3-2-4-25(30)19-23-6-10-26(34)11-7-23/h2-15,18,31-33,37H,16-17,19-21H2,1H3
InChIKeyXZBZBXGJQXYMQG-UHFFFAOYSA-N
MW515.62 g/mol
LogP7.45
Rot. Bonds8

About 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine

3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine (PubChem CID 69342457) has the molecular formula C33H32F3NO and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine
PubChem CID69342457
Molecular FormulaC33H32F3NO
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OC(Cc1ccc(F)cc1)c1ccccc1Cc1ccc(F)cc1
InChIInChI=1S/C33H32F3NO/c1-22-18-28(36)14-15-29(22)31-21-37-17-16-32(31)38-33(20-24-8-12-27(35)13-9-24)30-5-3-2-4-25(30)19-23-6-10-26(34)11-7-23/h2-15,18,31-33,37H,16-17,19-21H2,1H3
InChIKeyXZBZBXGJQXYMQG-UHFFFAOYSA-N
XLogP7.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine (CID 69342457) is 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine is Cc1cc(F)ccc1C1CNCCC1OC(Cc1ccc(F)cc1)c1ccccc1Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine?
The InChIKey is XZBZBXGJQXYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO/c1-22-18-28(36)14-15-29(22)31-21-37-17-16-32(31)38-33(20-24-8-12-27(35)13-9-24)30-5-3-2-4-25(30)19-23-6-10-26(34)11-7-23/h2-15,18,31-33,37H,16-17,19-21H2,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine?
3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine has a molecular weight of 515.62 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine is sourced from PubChem (CID 69342457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).