4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine

C41H41F11N2O2 — CID 158239893

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO.C20H21F4NO/c1-12-6-16(22)2-3-17(12)18-10-29-5-4-19(18)30-11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28;1-13-9-16(21)5-6-17(13)18-11-25-8-7-19(18)26-12-14-3-2-4-15(10-14)20(22,23)24/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;2-6,9-10,18-19,25H,7-8,11-12H2,1H3
InChIKeyGFKKPPDRLWGWHD-UHFFFAOYSA-N
MW802.77 g/mol
LogP10.65
Rot. Bonds8

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine (PubChem CID 158239893) has the molecular formula C41H41F11N2O2 and a molecular weight of 802.77 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine
PubChem CID158239893
Molecular FormulaC41H41F11N2O2
Molecular Weight802.77 g/mol
Exact Mass802.30
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO.C20H21F4NO/c1-12-6-16(22)2-3-17(12)18-10-29-5-4-19(18)30-11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28;1-13-9-16(21)5-6-17(13)18-11-25-8-7-19(18)26-12-14-3-2-4-15(10-14)20(22,23)24/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;2-6,9-10,18-19,25H,7-8,11-12H2,1H3
InChIKeyGFKKPPDRLWGWHD-UHFFFAOYSA-N
XLogP10.65
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.77
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine (CID 158239893) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine is Cc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1CNCCC1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine?
The InChIKey is GFKKPPDRLWGWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO.C20H21F4NO/c1-12-6-16(22)2-3-17(12)18-10-29-5-4-19(18)30-11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28;1-13-9-16(21)5-6-17(13)18-11-25-8-7-19(18)26-12-14-3-2-4-15(10-14)20(22,23)24/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;2-6,9-10,18-19,25H,7-8,11-12H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine has a molecular weight of 802.77 g/mol, XLogP of 10.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine is sourced from PubChem (CID 158239893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).