4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine

C38H41F5N2O2 — CID 69335259

IUPAC4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1ccc(F)c(F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(F)c1
InChIInChI=1S/C19H20F3NO.C19H21F2NO/c1-12-8-14(20)3-4-15(12)16-10-23-7-6-19(16)24-11-13-2-5-17(21)18(22)9-13;1-13-9-16(21)5-6-17(13)18-11-22-8-7-19(18)23-12-14-3-2-4-15(20)10-14/h2-5,8-9,16,19,23H,6-7,10-11H2,1H3;2-6,9-10,18-19,22H,7-8,11-12H2,1H3
InChIKeyZDMPNUJEBJJJML-UHFFFAOYSA-N
MW652.75 g/mol
LogP8.01
Rot. Bonds8

About 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine

4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine (PubChem CID 69335259) has the molecular formula C38H41F5N2O2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine
PubChem CID69335259
Molecular FormulaC38H41F5N2O2
Molecular Weight652.75 g/mol
Exact Mass652.31
IUPAC Name4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1ccc(F)c(F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(F)c1
InChIInChI=1S/C19H20F3NO.C19H21F2NO/c1-12-8-14(20)3-4-15(12)16-10-23-7-6-19(16)24-11-13-2-5-17(21)18(22)9-13;1-13-9-16(21)5-6-17(13)18-11-22-8-7-19(18)23-12-14-3-2-4-15(20)10-14/h2-5,8-9,16,19,23H,6-7,10-11H2,1H3;2-6,9-10,18-19,22H,7-8,11-12H2,1H3
InChIKeyZDMPNUJEBJJJML-UHFFFAOYSA-N
XLogP8.01
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine?
The IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine (CID 69335259) is 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine?
The canonical SMILES for 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine is Cc1cc(F)ccc1C1CNCCC1OCc1ccc(F)c(F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine?
The InChIKey is ZDMPNUJEBJJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C19H21F2NO/c1-12-8-14(20)3-4-15(12)16-10-23-7-6-19(16)24-11-13-2-5-17(21)18(22)9-13;1-13-9-16(21)5-6-17(13)18-11-22-8-7-19(18)23-12-14-3-2-4-15(20)10-14/h2-5,8-9,16,19,23H,6-7,10-11H2,1H3;2-6,9-10,18-19,22H,7-8,11-12H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine?
4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine has a molecular weight of 652.75 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine is sourced from PubChem (CID 69335259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).