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

C41H37F15N2O2 — CID 157449210

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccc(C2CNCCC2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C21H20F7NO.C20H17F8NO/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;21-16-2-1-12(7-17(16)22)15-9-29-4-3-18(15)30-10-11-5-13(19(23,24)25)8-14(6-11)20(26,27)28/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;1-2,5-8,15,18,29H,3-4,9-10H2
InChIKeyBSPGSYCIYXPALO-UHFFFAOYSA-N
MW874.73 g/mol
LogP11.50
Rot. Bonds8

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

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine (PubChem CID 157449210) has the molecular formula C41H37F15N2O2 and a molecular weight of 874.73 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
PubChem CID157449210
Molecular FormulaC41H37F15N2O2
Molecular Weight874.73 g/mol
Exact Mass874.26
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
SMILESCc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccc(C2CNCCC2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C21H20F7NO.C20H17F8NO/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;21-16-2-1-12(7-17(16)22)15-9-29-4-3-18(15)30-10-11-5-13(19(23,24)25)8-14(6-11)20(26,27)28/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;1-2,5-8,15,18,29H,3-4,9-10H2
InChIKeyBSPGSYCIYXPALO-UHFFFAOYSA-N
XLogP11.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.73
LogP ≤ 511.50
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-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine (CID 157449210) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine is Cc1cc(F)ccc1C1CNCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Fc1ccc(C2CNCCC2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine?
The InChIKey is BSPGSYCIYXPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO.C20H17F8NO/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;21-16-2-1-12(7-17(16)22)15-9-29-4-3-18(15)30-10-11-5-13(19(23,24)25)8-14(6-11)20(26,27)28/h2-3,6-9,18-19,29H,4-5,10-11H2,1H3;1-2,5-8,15,18,29H,3-4,9-10H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine has a molecular weight of 874.73 g/mol, XLogP of 11.50, 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-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine is sourced from PubChem (CID 157449210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).